MOL TECH

varasemad

2019

• Selberg, Simona; Blokhina, Dania; Aatonen, Maria; Koivisto, Pertti; Siltanen, Antti; Mervaala, Eero; Kankuri, Esko; Karelson, Mati (2019). Discovery of Small Molecules that Activate RNA Methylation through Cooperative Binding to the METTL3-14-WTAP Complex Active Site. Cell Reports, 26 (13), 3762−3777. DOI: 10.1016/j.celrep.2019.02.100
• Oja, Mare; Sild, Sulev; Maran, Uko (2019). Logistic Classification Models for pH–Permeability Profile: Predicting Permeability Classes for the Biopharmaceutical Classification System. Journal of Chemical Information and Modeling, 59 (5), 2442−2455. DOI: 10.1021/acs.jcim.8b00833
• Käärik, M.; Arulepp, M.; Kook, M.; Kozlova, J.; Ritslaid, P.; Aruväli, J.; Mäeorg, U.; Sammelselg, V.; Leis, J. (2019). High-performance microporous carbon from deciduous wood-origin metal carbide. Microporous and Mesoporous Materials, 278, 14−22. DOI: 10.1016/j.micromeso.2018.11.010
• García-Sosa, Alfonso T. (2019). Benford's Law in Medicinal Chemistry: Implications for Drug Design. Future Medicinal Chemistry, 11 (17), 2247−2253. DOI: 10.4155/fmc-2019-0006
• Ping, K.; Alam, M.; Käärik, M.; Leis, J.; Kongi, N.; Järving, I.; Starkov, P. (2019). Surveying Iron–Organic Framework TAL-1 Derived Materials in Ligandless Heterogenous Oxidative Catalytic Transformations of Alkylarenes. Synlett, 30, 1536−1540. DOI: 10.1055/s-0037-1611877
• Bhowmick, G.D.; Kibena-Põldsepp, E.; Matisen, L.; Merisalu, M.; Kook, M.; Käärik, M.; Leis, J.; Sammelselg, V.; Ghangrekar, M.M.; Tammeveski, K. (2019). Multi-walled carbon nanotube and carbide-derived carbon supported metal phthalocyanines as cathode catalysts for microbial fuel cell applications. Sustainable Energy amp; Fuels, 3 (12), 3525−3537. DOI: 10.1039/c9se00574a
• Ratso, S.; Käärik, M.; Kook, M.; Paiste, P.; Aruväli, J.; Vlassov, S.; Kisand, V.; Leis, J.; Kannan, A.M.; Tammeveski, K. (2019). High performance catalysts based on Fe/N co-doped carbide-derived carbon and carbon nanotube composites for oxygen reduction reaction in acid media. International Journal of Hydrogen Energy, 44 (25), 12636−12648. DOI: 10.1016/j.ijhydene.2018.11.080
• Praats, R.; Kruusenberg, I.; Käärik, M.; Joost, U.; Aruväli, J.; Paiste, P.; Saar, R.; Rauwel, P.; Kook, M.; Leis, J.; Zagal, J. H.; Tammeveski, K. (2019). Electroreduction of oxygen in alkaline solution on iron phthalocyanine modified carbide-derived carbons. Electrochimica Acta, 299, 999−1010. DOI: 10.1016/j.electacta.2019.01.062
• Ratso, Sander; Sougrati, Moulay Tahar; Käärik, Maike; Merisalu, Maido; Rähn, Mihkel; Kisand, Vambola; Kikas, Arvo; Paiste, Paarn; Leis, Jaan; Sammelselg, Väino; Jaouen, Frederic; Tammeveski, Kaido (2019). Effect of Ball-Milling on the Oxygen Reduction Reaction Activity of Iron and Nitrogen Co-doped Carbide-Derived Carbon Catalysts in Acid Media. ACS Applied Energy Materials, 2 (11), 7952−7962. DOI: 10.1021/acsaem.9b01430
• Stevanovic, Strahinja; Sencanski, Milan; Danel, Mathieu; Menendez, Christophe; Belguedj, Roumaissa; Bouraiou, Abdelmalek; Nikolic, Katarina; Cojean, Sandrine; Loiseau, M. Philippe; Glisic, Sanja; Baltas, Michel; García-Sosa, T. Alfonso; (2019). Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets. Molecules, 24 (7), 1282. DOI: 10.3390/molecules24071282
• Vacas A., Fernandez-Rubio C., Algarabel M., Peña-Guerrero J., Larrea E., Formiga F. R., García-Sosa A. T., Nguewa P. A. (2019). The Novel Serine/Threonine Protein Kinase LmjF.22.0810 from Leishmania major May Be Involved in the Resistance to Drugs such as Paromomycin. Biomolecules, 9 (11), ARTN 723. DOI: 10.3390/biom9110723
• Alcaro, Stefano; Bolognesi, Maria Laura; García-Sosa, Alfonso T; Rapposelli, Simona (2019). Editorial: Multi-Target-Directed Ligands (MTDL) as Challenging Research Tools in Drug Discovery: From Design to Pharmacological Evaluation. Frontiers in Chemistry, 7, 71−71. DOI: 10.3389/fchem.2019.00071
• Acurcio R. A., Leonardo-Sousa C., García-Sosa A. T., Florindo H. F., Guedes R. C. (2019). Structural Insights and Binding Analysis for Determining the Molecular Bases for Programmed Cell Death Protein Ligand-1 Inhibition. MedChemComm, 10, 1810−1818. DOI: 10.1039/C9MD00326F

2018

• Ivanova, Larisa; Karelson, Mati; Dobchev, Dimitar; (2018). Identification of Natural Compounds against Neurodegenerative Diseases Using In Silico Techniques. Molecules, 23 (8), 1847. DOI: 10.3390/molecules23081847
• Ivanova, Larisa; Tammiku-Taul, Jaana; García-Sosa, Alfonso T.; Sidorova, Yulia; Saarma, Mart; Karelson, Mati (2018). Molecular Dynamics Simulations of the Interactions between Glial Cell Line-Derived Neurotrophic Factor Family Receptor GFRα1 and Small-Molecule Ligands. ACS Omega, 3 (9), 11407−11414. DOI: 10.1021/acsomega.8b01524
• Ivanova, L.; Tammiku-Taul, J.; Sidorova, Y.; Saarma, M.; Karelson,M. (2018). Small-Molecule Ligands as Potential GDNF Family Receptor Agonists. ACS Omega, 3 (1), 1022−1030. DOI: 10.1021/acsomega.7b01932
• Oja, M.; Maran, U. (2018). pH-permeability profiles for drug substances: Experimental detection, comparison with human intestinal absorption and modelling. European Journal of Pharmaceutical Sciences, 123, 429−440. DOI: 10.1016/j.ejps.2018.07.014
• Käärik, Maike; Maran, Uko; Arulepp, Mati; Perkson, Anti; Leis, Jaan (2018). Quantitative nano-structure−property relationships for the nanoporous carbon: predicting the performance of energy storage materials. ACS Applied Energy Materials, 1 (8), 4016−4024. DOI: 10.1021/acsaem.8b00708
• Piir, Geven; Kahn, Iiris; García-Sosa, Alfonso Tlatoani; Sild, Sulev; Ahte, Priit; Maran, Uko (2018). Best practices for QSAR model reporting: physical and chemical properties, ecotoxic, environmental fate, human health and toxico-kinetics endpoints. Environmental Health Perspectives, 126 (12), 126001. DOI: 10.1289/EHP3264
• Käärik, Maike; Arulepp, Mati; Kook, Mati; Mäeorg, Uno; Kozlova, Jekaterina; Sammelselg, Väino; Perkson, Anti; Leis, Jaan (2018). Characterisation of steam-treated nanoporous carbide-derived carbon of TiC origin: structure and enhanced electrochemical performance. Journal of Porous Materials, 25 (4), 1057−1070. DOI: 10.1007/s10934-017-0517-8
• Garcia-Sosa, Alfonso T (2018). Designing Ligands for Leishmania, Plasmodium, and Aspergillus N-Myristoyl Transferase with Specificity and Anti-Target-Safe Virtual Libraries. Current Computer - Aided Drug Design, 14 (2), 131−141. DOI: 10.2174/1573409914666180308163231
• Ratso, S.; Ranjbar Sahraie, N.; Sougrati, M.T.; Käärik, M.; Kook, M.; Saar, R.; Paiste, P.; Jia, Q.; Leis, J.; Mukerjee, S.; Jaouen, F.; Tammeveski, K. (2018). Synthesis of highly-active Fe-N-C catalysts for PEMFC with carbide-derived carbons. Journal of Materials Chemistry A, 6 (30), 14663−14674. DOI: 10.1039/c8ta02325e
• Kisand, K.; Sarapuu, A.; Peikolainen, A.-L.; Seemen, H.; Kook, M.; Käärik, M.; Leis, J.; Sammelselg, V.; Tammeveski, K. (2018). Oxygen Reduction on Fe- and Co-Containing Nitrogen-Doped Nanocarbons. ChemElectroChem, 5 (14), 2002−2009. DOI: 10.1002/celc.201800353
• Ratso, S.; Kruusenberg, I.; Käärik, M.; Kook, M.; Puust, L.; Saar, R.; Leis, J.; Tammeveski, K. (2018). Highly efficient transition metal and nitrogen co-doped carbide-derived carbon electrocatalysts for anion exchange membrane fuel cells. Journal of Power Sources, 375, 233−243. DOI: 10.1016/j.jpowsour.2017.08.046
• Linge, J.M.; Erikson, H.; Merisalu, M.; Matisen, L.; Käärik, M.; Leis, J.; Sammelselg, V.; Aruväli, J.; Kaljuvee, T.; Tammeveski, K. (2018). Oxygen reduction on silver nanoparticles supported on carbide-derived carbons. Journal of The Electrochemical Society, 165 (14), F1199−F1205. DOI: 10.1149/2.0711814jes
• Ratso, Sander; Kaarik, Maike; Kook, Mati; Paiste, Paarn; Kisand, Vambola; Vlassov, Sergei; Leis, Jaan; Tammeveski, Kaido (2018). Iron and Nitrogen Co-doped Carbide-Derived Carbon and Carbon Nanotube Composite Catalysts for Oxygen Reduction Reaction. ChemElectroChem, 5 (14), 1827−1836. DOI: 10.1002/celc.201800132
• Sibul, R.; Kibena-Põldsepp, E.; Ratso, S.; Kook, M.; Käärik, M.; Merisalu, M.; Paiste, P.; Leis, J.; Sammelselg, V.; Tammeveski, K. (2018). Nitrogen-doped carbon-based electrocatalysts synthesised by ball-milling. Electrochemistry Communications, 93, 39−43. DOI: 10.1016/j.elecom.2018.05.027
• Roman B.I.; Guedes R.C.; Stevens C.V; García-Sosa A.T. (2018). Recovering Actives in Multi-Antitarget and Target Design of Analogs of the Myosin II Inhibitor Blebbistatin. Frontiers in Chemistry, 6 (179), 179. DOI: 10.3389/fchem.2018.00179
• Elshaflu, Hana; Todorović, Tamara R; Nikolić, Milan; Lolić, Aleksandar; Višnjevac, Aleksandar; Hagenow, Stefanie; Padrón, José M; García-Sosa, Alfonso T; Djordjević, Ivana S; Grubišić, Sonja; Stark, Holger; Filipović, Nenad R; (2018). Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and In-silico Studies. Frontiers in Chemistry, 6, 247. DOI: 10.3389/fchem.2018.00247
• Yosipof, A.; Guedes, R. G.; Garcia-Sosa, A.T. (2018). Data Mining and Machine Learning Models for Predicting Drug Likeness and Their Disease or Organ Categor. Frontiers in Chemistry, 6, 162. DOI: 10.3389/fchem.2018.00162
• Borges A., Simões M., Todorovic T. R., Filipovic, N. R., García-Sosa A. T. (2018). Cobalt Complex with Thiazole-Based Ligand as New Pseudomonas aeruginosa Quorum Quencher, Biofilm Inhibitor, and Virulence Attenuator. Molecules, 23 (6), 1385−1385. DOI: 10.3390/molecules23061385
• Olsson, Martin A; García-Sosa, Alfonso T; Ryde, Ulf (2018). Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking. Journal of Computer-Aided Molecular Design, 36, 211−224. DOI: 10.1007/s10822-017-0056-z

2017

• Viira, B.; García-Sosa, A. T.; Maran, U. (2017). Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets. Journal of Molecular Graphics and Modelling, 76, 205−223. DOI: 10.1016/j.jmgm.2017.06.019
• Tetko, Igor V.; Maran, Uko; Tropsha, Alexander (2017). Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development. Molecular Informatics, 36 (3), 1600082. DOI: 10.1002/minf.201600082
• Sidorova, Y.A.; Bespalov, M.M., Wong, A.W.; Kambur, O.; Jokinen, V.; Lilius, T.O.; Suleymanova, I.; Karelson, G.; Rauhala, P.V.; Karelson, M., Osborne, P.B.; Keast, J.R.; Kalso, E.A.; Saarma M. (2017). A novel small molecule GDNF receptor RET agonist, BT13, promotes neurite growth from sensory neurons in vitro and attenuates experimental neuropathy in the rat. Frontiers in Pharmacology, 8 (365), 1−18. DOI: 10.3389/fphar.2017.00365
• Dowaidar, Moataz; Regberg, Jakob; Dobchev, Dimitar A.; Lehto, Tonis; Hallbrink, Mattias; Karelson, Mati; Langel, Ülo (2017). Refinement of a Quantitative Structure-Activity Relationship Model for Prediction of Cell-Penetrating Peptide Based Transfection Systems. International Journal of Peptide Research and Therapeutics, 23 (1), 91−100. DOI: 10.1007/s10989-016-9542-8
• Sidorov, Pavel; Viira, Birgit; Davioud-Charvet, Elisabeth; Maran, Uko; Marcou, Gilles; Horvath, Dragos; Varnek, Alexandre (2017). QSAR modeling and chemical space analysis of antimalarial compounds. Journal of Computer-Aided Molecular Design, 31 (5), 441−451. DOI: 10.1007/s10822-017-0019-4
• Ratso, S; Kruusenberg, I.; Käärik, M.; Kook, M.; Saar, R.; Pärs, M.; Leis, J.; Tammeveski, K. (2017). Highly efficient nitrogen-doped carbide-derived carbon materials for oxygen reduction reaction in alkaline media. Carbon, 113, 159−169. DOI: 10.1016/j.carbon.2016.11.037
• Ratso, S.; Kruusenberg, I.; Käärik, M.; Kook, M.; Saar, R.; Kanninen, P.; Kallio, T.; Leis, J.; Tammeveski, K. (2017). Transition metal-nitrogen co-doped carbide-derived carbon catalysts for oxygen reduction reaction in alkaline direct methanol fuel cell. Applied Catalysis B Environmental, 219, 276−286. DOI: 10.1016/j.apcatb.2017.07.036

2016

• Pillai, G.G.; Mederos, L.; Panda, C.S.; Gronski, A.; Burk, P.; Hall, C.D.; Katritzky, A.R.; Tämm, K.; Karelson, M. (2016). Robust Modeling and Scaffold Hopping: Case Study based on HIV Reverse Transcriptase Inhibitors Type-1 Data. Medicinal Chemistry, 16 (2), 513−526. DOI: 10.2174/1573406411666151005110141
• Oja, Mare; Maran, Uko (2016). Quantitative structure–permeability relationships at various pH values for neutral and amphoteric drugs and drug-like compounds. SAR and QSAR in Environmental Research, 27 (10), 813−832. DOI: 10.1080/1062936X.2016.1238408
• Das, P.K.; Puusepp, L.; Varghese, F.S.; Utt, A.; Ahola, T.; Kananovich, D.G.; Lopp, M.; Merits, A.; Karelson, M. (2016). Design and validation of novel chikungunya virus protease inhibitors. Antimicrobial Agents and Chemotherapy, 60 (12), 7382−7395. DOI: 10.1128/AAC.01421-16
• Karelson, Mati; Dobchev, Dimitar (2016). QSAR of Heterocyclic Compounds in Large Descriptor Spaces. In: Eric Scriven; Christopher Ramsden (Ed.). Advances in Heterocylic Chemistry. (237−273). Elsevier.
• Tammiku-Taul, J.; Park, R.; Jaanson, K.; Luberg, K.; Dobchev, D. A.; Kananovich, D.; Noole, A.; Mandel, M.; Kaasik, A.; Lopp, M.; Timmusk, T.; Karelson, M. (2016). Indole-like Trk receptor antagonists. European Journal of Medicinal Chemistry, 121, 541−552. DOI: 10.1016/j.ejmech.2016.06.003
• Dobchev, Dimitar; Karelson, Mati (2016). Have artificial neural networks met expectations in drug discovery as implemented in QSAR framework? Expert Opinion on Drug Discovery, 11 (7), 627−639. DOI: 10.1080/17460441.2016.1186876
• Viira, B.; Gendron, T.; Lanfranchi, D.A.; Cojean, S.; Horvath, D.; Marcou, G.; Varnek, A.; Maes, L.; Maran, U.; Loiseau, P.M.; Davioud-Charvet, E. (2016). In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids. Molecules, 21 (7), 853. DOI: 10.3390/molecules21070853
• Viira, Birgit; Selyutina, Anastasia; García-Sosa, Alfonso T.; Karonen, Maarit; Sinkkonen, Jari; Merits, Andres; Maran Uko (2016). Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors. Bioorganic amp; Medicinal Chemistry, 24 (11), 2519−2529. DOI: 10.1016/j.bmc.2016.04.018
• Jakobson, Liina1; Vaahtera, Lauri; Tõldsepp, Kadri; Nuhkat, Maris; Wang, Cun; Wang, Yuh-Shuh; Hõrak, Hanna; Valk, Ervin; Pechter, Priit; Sindarovska, Yana; Tang, Jing; Xiao, Chuanlei; Xu, Yang; Gerst Talas, Ulvi; Garcia-Sosa, Alfonso T.; Kangasjärvi, Saijaliisa; Maran, Uko; Remm, Maido; Roelfsema, M. Rob G.; Hu, Honghong ... Brosche, Mikael (2016). Natural Variation in Arabidopsis Cvi-0 Accession Reveals an Important Role of MPK12 in Guard Cell CO2 Signaling. PLoS Biology, 1/25−25/25. DOI: 10.1371/journal.pbio.2000322
• Pisponen, Anna; Mootse, Hannes; Poikalainen, Väino; Kaart, Tanel; Maran, Uko; Karus, Avo (2016). Effects of temperature and concentration on particle size in a lactose solution using dynamic light scattering analysis. International Dairy Journal, 61, 205−210. DOI: 10.1016/j.idairyj.2016.06.006
• Rauhala, Rauhala; Leis, Jaan; Kallio, Tanja; Vuorilehto, Kai (2016). Lithium-ion capacitors using carbide-derived carbon as the positive electrode - A comparison of cells with graphite and Li4Ti5O12 as the negative electrode. Journal of Power Sources, 331, 156−166.
• Freimann, Krista; Arukuusk, Piret; Kurrikoff, Kaido; Vasconcelos, Luís Daniel Ferreira; Veiman, Kadi-Liis; Uusna, Julia; Margus, Helerin; Garcia-Sosa, Alfonso T; Pooga, Margus; Langel, Ülo (2016). Optimization of in vivo DNA delivery with NickFect peptide vectors. Journal of Controlled Release, 241, 135−143. DOI: 10.1016/j.jconrel.2016.09.022
• Glisic, Sanja; Sencanski, Milan; Perovic, Vladimir; Stevanovic, Strahinja; García-Sosa, Alfonso T.* (2016). Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets. Molecules, 21 (5), 589.

2015

• Pillai, Girinath G.; Sikk, Lauri; Tamm, Tarmo; Karelson, Mati; Burk, Peeter; Tamm, Kaido. (2015). Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach. Current Computer - Aided Drug Design, 10 (4), 303−314. DOI: 10.2174/1574886309666141126145756
• Ruusmann, V.; Sild, S.; Maran, U. (2015). QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models. Journal of Cheminformatics, 7, 32. DOI: 10.1186/s13321-015-0082-6
• Oja, M.; Maran, U. (2015). Quantitative structure–permeability relationships at various pH values for acidic and basic drugs and drug-like compounds. SAR and QSAR in Environmental Research, 26 (7-9), 701−719. DOI: 10.1080/1062936X.2015.1085896
• Oja, M.; Maran, U. (2015). The permeability of an artificial membrane for wide range of pH in human gastrointestinal tract: experimental measurements and quantitative structure-activity relationship. Molecular Informatics, 34, 493−506. DOI: 10.1002/minf.201400147
• Takkis, Kalev; García-Sosa, Alfonso T.; Sild, Sulev (2015). Virtual screening for HIV protease inhibitors using a novel database filtering procedure. Molecular Informatics, 34, 485−492. DOI: 10.1002/minf.201400170
• Garcia-Sosa, Alfonso T. (2015). Role of Water Molecules and Hydration Properties in Modeling Ligand-Protein Interaction and Drug Design in: In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications. In: Cavasotto, Claudio N. (Ed.). CRC Press. (393−410). USA: Taylor amp; Francis.
• Hällbrink, Mattias; Karelson, Mati (2015). Prediction of Cell-Penetrating peptides. In: Langel, Ü. (Ed.). Cell-Penetrating Peptides. Methods and Protocols. (39−58). Springer. (Methods in Molecular Biology; 1324). DOI: 10.1007/978-1-4939-2806-4_3
• Mutso, M.; Nikonov, A.; Pihlak, A.; Žusinaite, E.; Viru, L.; Selyutina, A.; Reintamm, T.; Kelve, M.; Saarma, M.; Karelson, M.; Merits, A. (2015). RNA interference-guided targeting of hepatitis C virus replication with antisense locked nucleic acid-based oligonucleotides containing 8-oxo-dG modifications. PLoS ONE, 10 (6), xUNSP e0128686. DOI: 10.1371/journal.pone.0128686

2014

• Dobchev, D.; Pillai, G.; Karelson, M. (2014). In Silico Machine Learning Methods in Drug Development. Current Topics in Medicinal Chemistry, 14 (16), 1913−1922. DOI: 10.2174/1568026614666140929124203
• Kahn, I.; Lomaka, A.; Karelson, M. (2014). Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Molecular Informatics, 33 (4), 269−275. DOI: 10.1002/minf.201300057
• Dobchev, Dimitar A.; Pillai, Girinath G.; Karelson, M. (2014). Machine-Learning Metods in Drug Development. Current Topics in Medicinal Chemistry, 14 (16), 1913−1922.
• Regberg, Jakob; Srimanee, Artita; Erlandsson, Mikael; Sillard, Rannar; Dobchev, Dimitar; Karelson, Mati; Langel, Ülo (2014). Rational design of a series of novel amphipathic cell-penetrating peptides. International Journal of Pharmaceutics, 464 (1-2), 111−116. DOI: 10.1016/j.ijpharm.2014.01.018
• Garcia-Sosa, Alfonso T.; Maran, Uko (2014). Improving the Use of Ranking in Virtual Screening against HIV‑1 Integrase with Triangular Numbers and Including Ligand Profiling with Antitargets. Journal of Chemical Information and Modeling, 54 (11), 3172−3185. DOI: 10.1021/ci500300u
• Aruoja, V; Moosus, M; Kahru, A; Sihtmäe, M; Maran, U. (2014). Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere, 96, 23−32. DOI: 10.1016/j.chemosphere.2013.06.088
• Piir, G.; Sild, S.; Maran, U. (2014). Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model. SAR and QSAR in Environmental Research, 25 (12), 967−981. DOI: 10.1080/1062936X.2014.969310
• Ruusmann, Villu; Sild, Sulev; Maran, Uko (2014). QSAR DataBank - an approach for the digital organization and archiving of QSAR model information. Journal of Cheminformatics, 6, 25. DOI: 10.1186/1758-2946-6-25
• Garcia-Sosa, Alfonso T.; Tulp, Indrek; Langel, Kent; Langel, Ülo (2014). Peptide-ligand binding modeling of siRNA with cell-penetrating peptides. BioMed Research International, 257040. DOI: 10.1155/2014/257040
• Kananovich, D.G.; Reino, A.; Ilmarinen, K.; Rõõmusoks, M.; Karelson, M.; Lopp, M. (2014). A General Approach to the Synthesis of 5-S-functionalized Pyrimidine Nucleosides and their Analogues. Organic amp; Biomolecular Chemistry, 12, 5634−5644. DOI: 10.1039/C4OB00597J

2013

• Dobchev, D. A.; Tulp, I.; Karelson, G.; Tamm, T.; Tämm, K.; Karelson, M. (2013). Subchronic Oral and Inhalation Toxicities: a Challenging Attempt for Modeling and Prediction. Molecular Informatics, 32, 793−801. DOI: 10.1002/minf.201300033
• Ruusmann, Villu; Maran, Uko (2013). From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutions. Journal of Computer-Aided Molecular Design, 27 (7), 583−603. DOI: 10.1007/s10822-013-9664-4
• Garcia-Sosa, Alfonso T.; Maran, Uko (2013). Drugs, Non-Drugs, and Disease Category Specificity: Organ Effects by Ligand Pharmacology. SAR and QSAR in Environmental Research, 24 (4), 585−597. DOI: 10.1080/1062936X.2013.773373
• Piir, Geven; Sild, Sulev; Maran, Uko (2013). Comparative analysis of local and consensus quantitative structure-activity relationship approaches for the prediction of bioconcentration factor. SAR and QSAR in Environmental Research, 24 (3), 175−199. DOI: 10.1080/1062936X.2012.762426
• Maran, U. (2013). QSAR2012 Workshop - Preface. SAR and QSAR in Environmental Research, 24 (4), 253−254. DOI: 10.1080/1062936X.2013.792493
• Moosus, Maikki; Hiob, Rein; Maran, Uko (2013). Quantitative relationship between rate constants and molecular structure descriptors for the gas phase hydrogen abstraction reactions. SAR and QSAR in Environmental Research, 24 (6), 501−518. DOI: 10.1080/1062936X.2013.792869
• Leis, J.; Torop, J.; Käärik, M.; Aabloo, A.; Arulepp, M.; Madiberk, T.; Ehin, R. (2013). Nanotuned carbide-derived carbon as a potential low-voltage actuator in lab-on-chip applications for blood analysis and point-of-care medicine. Journal for Clinical Studies, 5 (3), 34−37.
• Garcia-Sosa, Alfonso T. (2013). Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly-Bound, Bridging Water Molecules and Their Effects and Consequences on Molecular Design Strategies. Journal of Chemical Information and Modeling, 53 (6), 1388−1405. DOI: 10.1021/ci3005786

2012

• Oliferenko, A.A.; Tian, F.F.; Karelson, M. ; Katritzky, A.R. (2012). Prediction of peptide IMS cross sections from extended molecular connectivity. International Journal of Mass Spectrometry, 314, 1−5. DOI: 10.1016/j.ijms.2011.10.006
• Karelson, M.; Dobchev, D.A.; Karelson, G.; Tamm, T.; Tämm, K.; Nikonov, A.; Mutso, M.; Merits, A. (2012). Fragment-based development of HCV protease inhibitors for the treatment of hepatitis C. Current Computer - Aided Drug Design, 8 (1), 55−61. DOI: 10.2174/157340912799218516
• García-Sosa, Alfonso T.; Oja, Mare; Hetényi, Csaba; Maran, Uko (2012). Disease-specific differentiation between drugs and non-drugs using principal component analysis of their molecular descriptor space. Molecular Informatics, 31 (5), 369−383. DOI: 10.1002/minf.201100094
• Garcia-Sosa, Alfonso T.; Maran, Uko; Hetenyi, Csaba (2012). Molecular property filters describing pharmacokinetics and drug binding. Current Medicinal Chemistry, 19 (11), 1646−1662.
• Garcia-Sosa, Alfonso T.; Oja, Mare; Hetenyi, Csaba; Maran, Uko (2012). DrugLogit: Logistic Discrimination Between Drugs and Non-drugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties. Journal of Chemical Information and Modeling, 52 (8), 2165−2180. DOI: 10.1021/ci200587h

2011

• Karelson, M.; Dobchev, D. (2011). Using artificial neural networks to predict cell-penetrating compounds. Expert Opinion on Drug Discovery, 6 (8), 783−796.
• Katritzky, A.R.; Stoyanova-Slavova, I.B.; Tämm, K.; Tamm, T.; Karelson, M. (2011). Application of the QSPR Approach to the Boiling Points of Azeotropes. The Journal of Physical Chemistry A, 115 (15), 3475−3479. DOI: 10.1021/jp104287p
• García-Sosa, Alfonso T.; Sild, Sulev; Takkis, Kalev; Maran, Uko (2011). Combined Approach Using Ligand Efficiency, Cross-Docking, and Antitarget Hits for Wild-Type and Drug-Resistant Y181C HIV-1 Reverse Transcriptase. Journal of Chemical Information and Modeling, 51 (10), 2595−2611.
• Moosus, M.; Maran, U. (2011). Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors. SAR and QSAR in Environmental Research, 22, 757−774. DOI: 10.1080/1062936X.2011.623317
• Kipper, K., Sild, S., Hetenyi, C., Remme, J., Liiv, A. (2011). Pseudouridylation of 23S rRNA helix 69 promotes peptide release by release factor RF2 but not by release factor RF1. Biochimie, 93 (5), 834−844. DOI: 10.1016/j.biochi.2010.12.018

2010

• Martin, D.; Karelson, M. (2010). The Quantitative Structure Activity Relationships for Predicting HIV Protease Inhibition by Substituted Fullerenes. Letters in Drug Design amp; Discovery, 7 (8), 587−595.
• Karelson, M.; Dobchev, D.; Karelson, G.; Tamm, T.; Tämm, K.; Nikonov, A.; Mutso, M.; Merits, A. (2010). Fragment based Development and Comparison of HCV Protease Inhibitors for Treatment of Hepatitis C. Journal of Medicinal Chemistry, 1.
• Tulp, I.; Dobchev, D. A.; Katritzky, A. R.; Acree, W. Jr.; Maran, U. (2010). A General Treatment of Solubility 4. Description and Analysis of a PCA Model for Ostwald Solubility Coefficients. Journal of Chemical Information and Modeling, 50 (7), 1275−1283. DOI: 10.1021/ci1000828
• Maran, U.; Sild, S.; Tulp, I.; Takkis, K.; Moosus, M. (2010). Molecular descriptors from two-dimensional chemical structure. In: Cronin, M. T. D.; Madden, J. C. (Ed.). In Silico Toxicology: Principles and Applications. (148−192). The Royal Society of Chemistry. (Issues in Toxicology).
• Piir, G.; Sild, S.; Roncaglioni, A; Benfenati, E.; Maran, U. (2010). QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR and QSAR in Environmental Research, 21, 711−729. DOI: 10.1080/1062936X.2010.528596
• Garcia-Sosa, Alfonso T.; Hetenyi, Csaba; Maran, Uko (2010). Drug Efficiency Indices for Improvement of Molecular Docking Scoring Functions. Journal of Computational Chemistry, 31 (1), 174−184. DOI: 10.1002/jcc.21306
• Kruusenberg, I.; Leis, J.; Arulepp, M.; Tammeveski, K. (2010). Oxygen reduction on carbon nanomaterial-modified glassy carbon electrodes in alkaline solution. Journal of Solid State Electrochemistry, 14 (7), 1269−1277. DOI: 10.1007/s10008-009-0930-2
• Torop, J.; Arulepp, M.; Leis, J.; Punning, A.; Johanson, U.; Palmre, V.; Aabloo, A. (2010). Nanoporous carbide-derived carbon material-based linear actuators. Materials, 3 (1), 9−25. DOI: 10.3390/ma3010009
• Lätt, M.; Käärik, M.; Permann, L.; Kuura, H.; Arulepp, M.; Leis, J. (2010). A structural influence on the electrical double-layer characteristics of Al4C3-derived carbon. Journal of Solid State Electrochemistry, 543−548. DOI: 10.1007/s10008-008-0659-3
• Leis, J.; Arulepp, M.; Käärik, M.; Perkson, A. (2010). The effect of Mo2C derived carbon pore size on the electrical double-layer characteristics in propylene carbonate-based electrolyte. Carbon, 48 (14), 4001−4008. DOI: 10.1016/j.carbon.2010.07.003
• Torop, Janno; Sugino, Takushi; Asaka, Kinji; Arulepp, Mati; Leis, Jaan; Aabloo, Alvo (2010). Nanoporous Carbide-derived Carbon Material for Bending Actuators. ACTUATOR 10, CONFERENCE PROCEEDINGS. BREMEN: MESSE BREMEN-HVG HANSEATISCHE VERANSTALTUNGS-GMBH, 369−371.
• Garcia-Sosa, Alfonso T.; Mancera, Ricardo L. (2010). Free energy calculations of mutations involving a tightly bound water molecule and ligand substitutions in a ligand-protein complex. Molecular Informatics, 29, 589−600. DOI: 10.1002/minf.201000007
• Katritzky, A.; Kuanar, M.; Slavov, S.; Hall, C.; Karelson, M.; Kahn, I.; Dobchev, D. (2010). Quantitative Correlations of Physical and Chemical Properties with Chemical Structure; Utility for Prediction. Chemical Reviews, 110 (10), 5714−5789. DOI: 10.1021/cr900238d
• Dobchev, D. A.; Mäger, I.; Tulp, I.; Karelson, G.; Tamm, T.; Tämm, T.; Jänes, J.; Langel, Ü.; Karelson, M. (2010). Prediction of Cell-Penetrating Peptides Using Artificial Neural Networks. Current Computer - Aided Drug Design, 6 (2), 79−89.
• Katritzky, A.R.; Radzvilovits, M.; Slavov, S.; Kasemets, K.; Tamm, K.; Karelson, M. (2010). Quantitative structure-activity relationship modeling of bioconcentration factors of polychlorinated biphenyls. Toxicological and Environmental Chemistry, 92 (7), 1233−1247.
• Katritzky, Alan R.; Slavov, Svetoslav H.; Stoyanova-Slavova, Iva B.; Karelson, Mati (2010). Correlation of the Photolysis Half-Lives of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans with Molecular Structure. The Journal of Physical Chemistry A, 114 (7), 2684−2688. DOI: 10.1021/jp910470e
• Katritzky, A.R.; Kasemets, K.; Slavov, S.; Radzvilovits, M.; Tämm, K.; Karelson, M. (2010). Estimating the toxicities of organic chemicals in activated sludge process. Water Research, 44 (8), 2451−2460. DOI: 10.1016/j.watres.2010.01.009

2009

• Karelson, M.; Karelson, G.; Tamm, T.; Tulp, I.; Jänes, J.; Tämm, K.; Lomaka, A.; Savchenko, D.; Dobchev, D.A. (2009). QSAR study of pharmacological permeabilities. Arkivoc, 2, 218−238.
• Garcia-Sosa, Alfonso T.; Sild, Sulev; Maran, Uko (2009). Docking and Virtual Screening Using Distributed Grid Technology. QSAR amp; Combinatorial Science, 28 (8), 815−821. DOI: 10.1002/qsar.200810174
• Takkis, K.; Sild, S.; Maran, U. (2009). The QSAR Modeling of Cytotoxicity on Anthraquinones. QSAR amp; Combinatorial Science, 28 (8), 829−833. DOI: 10.1002/qsar.200860180
• Tulp, I.; Sild, S.; Maran, U. (2009). Relationship Between Structure and Permeability in Artificial Membranes: Theoretical Whole Molecule Descriptors in Development of QSAR Models. QSAR amp; Combinatorial Science, 28 (8), 811−814.
• Kipper, K.; Hetényi, C.; Sild, S.; Remme, J.; Liiv, A. (2009). Ribosomal intersubunit bridge B2a is involved in factor-dependent translation initiation and translational processivity. Journal of Molecular Biology, 385 (2), 405−422. DOI: 10.1016/j.jmb.2008.10.065
• Takkis, K.; Sild, S. (2009). QSAR Modeling of HIV-1 Protease Inhibition on Six- and Seven-membered Cyclic Ureas. QSAR amp; Combinatorial Science, 28 (1), 52−58. DOI: 10.1002/qsar.200860006
• Torop, J.; Arulepp, M.; Leis, J.; Punning, A.; Johanson, U.; Aabloo, A. (2009). Low voltage linear actuators based on carbide-derived carbon powder. Proc. SPIE: Electroactive Polymer Actuators and Devices (EAPAD) 2009, San Diego, CA, USA. Ed. Yoseph Bar-Cohen, Thomas Wallmersperger. San Diego, CA, USA: Spie - International Society For Optical Engineering. (7287). DOI: 10.1117/12.815643
• Bystrzejewski, M.; Arulepp, M; Leis, J.; Huczko, A.; Lange, H. (2009). Electrochemical characterization of core-shell carbon-encapsulated magnetic nanoparticles. Materials Letters, 63 (16), 1435−1438. DOI: 10.1016/j.matlet.2009.03.033
• Katritzky, A. R.; Slavov, S.; Radzvilovits, M.; Stoyanova-Slavova, I.; Karelson, M. (2009). Computational Chemistry Approaches for Understanding how Structure Determines Properties. Zeitschrift für Naturforschung B, 64 (6), 773−777.
• Katritzky, A. R.; Ren, Yueying; S., Svetoslav H.; Karelson, M. (2009). A comparative QSAR study of SVM and PPR in the correlation of lithium cation basicities. Collection of Czechoslovak Chemical Communications, 74 (1), 217−241. DOI: 10.1135/cccc2008191
• Katritzky, A. R.; Slavov, S. H.; Stoyanova-Slavova, I. S.; Kahn, I.; Karelson, M. (2009). Quantitative Structure–Activity Relationship (QSAR) Modeling of EC50 of Aquatic Toxicities for Daphnia magna. Journal of Toxicology and Environmental Health Part A, 72 (19), 1181−1190.
• Katritzky, A. R.; Pacureanu, L. M.; Slavov, S. H.; Dobchev, D. A.; Shah, D.O.; Karelson, M. (2009). QSPR study of the first and second critical micelle concentrations of cationic surfactants. Computers amp; Chemical Engineering, 33 (1), 321−332. DOI: 10.1016/j.compchemeng.2008.09.011

2008

• Colomboa, A.; Benfenati, E.; Karelson, M.; Maran, U. (2008). The proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity. Chemosphere, 72 (5), 772−780. DOI: 10.1016/j.chemosphere.2008.03.016
• Käärik, M.; Arulepp, M.; Karelson, M.; Leis, J. (2008). The effect of graphitization catalyst on the structure and porosity of SiC derived carbons. Carbon, 46 (12), 1579−1587.
• Katritzky, A.R.; Pacureanu, L.M.; Slavov, S.H.; Dobchev, D.A.; Karelson, M. (2008). QSPR Study of Critical Micelle Concentrations of Nonionic Surfactants. Industrial amp; Engineering Chemistry Research, 47 (23), 9687−9695.
• Katritzky, A. R.; Slavov, S. H.; Dobchev, D.A.; Karelson, M. (2008). QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds. Bioorganic amp; Medicinal Chemistry, 16 (14), 7055−7069.
• Katritzky, A.; Dobchev, D.; Slavov, S.; Karelson, M. (2008). The Legitimate Utilization of Large Descriptor pools for QSPR/QSAR Models. Journal of Chemical Information and Modeling, 48 (11), 2207−2213. DOI: 10.1021/ci8002073
• Martin, D.; Sild, S.; Maran, U.; Karelson, M. (2008). The Quantitative Structure Property Relationship for the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. The Journal of Physical Chemistry C, 112 (13), 4785−4790. DOI: 10.1021/jp7100368
• Karelson, M; Dobchev, D; Tamm, T; Tulp, I; Jänes, J; Tämm, K; Lomaka, A; Savchenko, D; Karelson, G (2008). Correlation of Blood-Brain Penetration and Human Serum Albumin Binding with Theoretical Descriptors. Arkivoc, xvi, 38−60.
• Katritzky, A.R.; Kuanar, M.; Stoyanova-Slavova, I.B.; Slavov, S. H.; Dobchev, D.A.; Karelson, M.; Acree, W.E., Jr. (2008). Quantitative structure-property relationship studies on Ostwald solubility and partition coefficients of organic solutes in ionic liquids. Journal of Chemical amp; Engineering Data, 53 (5), 1085−1092.
• Katritzky, A.R.; Dobchev, D.A.; Stoyanova-Slavova, I.B.; Kuanar, M.; Bespalov, M.M.; Karelson, M. ; Saarma, M. (2008). Novel computational models for predicting dopamine interactions. Experimental Neurology, 211 (1), 150−171.
• Schuller, B.; Demuth, B.; Mix, H; Rasch, K.; Romberg, M.; Sild, S.; Maran, U.; Bala, P.; del Grosso, E.; Casalegno, M.; Piclin, N.; Pintore, M.; Sudholt, W.; Baldridge, K.K. (2008). Chemomentum - UNICORE 6 Based Infrastructure for Complex Applications in Science and Technology. In: Bouge L.; Forsell M.; Traff J.L.; Streit A.; Ziegler W.; Alexander M.; Childs S. (Ed.). Euro-Par 2007 Workshops: Parallel Processing. (82−93). Berlin, Germany: Springer-Verlag Berlin. (Lecture Notes in Computer Science). DOI: 10.1007/978-3-540-78474-6_12
• Garcia-Sosa, Alfonso T.; Sild, Sulev; Maran, Uko (2008). Design of Multi-Binding Site Inhibitors, Ligand Efficiency and Consensus Screening of Avian Influenza H5N1 Wild-Type Neuraminidase and of the Oseltamivir-Resistant H274Y Variant. Journal of Chemical Information and Modeling, 48 (10), 2074−2080. DOI: 10.1021/ci800242z
• Org, T.; Chignola, F.; Hetényi, C.; Gaetani, M.; Rebane, A.; Liiv, I.; Maran, U., Mollica, L.; Bottomley, M.; Musco, G.; Peterson, P. (2008). The Autoimmune Regulator PHD finger binds non-methylated Histone H3K4 to activate gene expression. EMBO Reports, 9 (4), 370−376. DOI: 10.1038/embor.2008.11
• Urbonaite, S.; Juàrez-Galàn, J.M.; Leis, J.; Rodriguez-Reinoso, F.; Svensson, G. (2008). Porosity development along the synthesis of carbons from metal carbides. Microporous and Mesoporous Materials, 113, 14−21.
• Fernández, A.; Arulepp, M.; Leis, J.; Stoeckli, F.; Centeno, T.A. (2008). EDLC performance of carbide-derived carbons in aprotic and acidic electrolytes. Electrochimica Acta, 53 (24), 7111−7116. DOI: 10.1016/j.electacta.2008.05.028

2007

• Hétenyi, Csaba; Maran, Uko; García-Sosa, Alfonso T.; Karelson, Mati (2007). Structure-based calculation of drug efficiency indices. Bioinformatics, 23 (20), 2678−2685. DOI: 10.1093/bioinformatics/btm431
• Katritzky, A. R.; Slavov, S.; Dobchev, D.A.; Karelson, M. (2007). Comparison Between 2D and 3D-QSAR Approaches to Correlate Inhibitor Activity for a Series of Indole Amide Hydroxamic Acid. QSAR amp; Combinatorial Science, 26 (3), 333−345.
• Katritzky, A.R.; Slavov, S.; Dobchev, D.A.; Karelson, M. (2007). Rapid QSPR model development technique for prediction of vapor pressure of organic compounds. Computers amp; Chemical Engineering, 31 (9), 1123−1130.
• Katritzky, A. R.; Slavov, S.H.; Dobchev, D.A.; Karelson, M. (2007). QSPR modeling of UV absorption intensities. Journal of Computer-Aided Molecular Design, 21 (7), 371−377.
• Katritzky, A. R.; Stoyanova-Slavova, I. B.; Dobchev, D. A.; Karelson, M. (2007). QSPR modeling of flash points: An update. Journal of Molecular Graphics and Modelling, 26, 2, 529−536.
• Katritzky, A.R.; Pacureanu, L.; Dobchev, D.; Karelson, M. (2007). QSPR Study of Critical Micelle Concentration of Anionic Surfactants Using Computational Molecular Descriptors. Journal of Chemical Information and Modeling, 47 (3), 782−793.
• Martin, D.; Maran, U.; Sild, S.; Karelson, M. (2007). QSPR Modelling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. The Journal of Physical Chemistry B, 111 (33), 9853− 9857.
• Katritzky, A. R.; Pacureanu, L.; Dobchev, D.; Karelson, M. (2007). QSPR modeling of hyperpolarizabilities. Journal of Molecular Modeling, 13 (9), 951−963.
• Kahn, I.; Sild, S.; Maran, U. (2007). Modeling the toxicity of chemicals to Tetrahymena pyriformis using heuristic multilinear regression and heuristic back-propagation neural networks. Journal of Chemical Information and Modeling, 47, 2271−2279.
• Maran, U.; Sild, S.; Kahn, I.; Takkis, K. (2007). Mining of the Chemical Information in GRID Environment. Future Generation Computer Systems, 23 (1), 76−83. DOI: 10.1016/j.future.2006.04.018
• Maran, U.; Sild, S.; Mazzatorta, P.; Casalegno, M.; Benfenati, E.; Romberg, M. (2007). Grid Computing for the Estimation of Toxicity: Acute Toxicity on Fathead Minnow (Pimephales promelas). In: Dubitzky, W.; Schuster, A.; Sloot, P.; Schroeder, M.; Romberg, M. (Ed.). Distributed, High-Performance and Grid Computing in Computational Biology. (60−74). Berlin / Heidelberg: Springer-Verlag Berlin. (Lecture Notes in Computer Science; 4360). DOI: 10.1007/978-3-540-69968-2_6
• Kahn, I.; Maran, U.; Benfenati, E.; Netzeva, T.I.; Schultz, T.W.; Cronin, M.T.D. (2007). Comparative Quantitative Structure-Activity-Activity Relationships for Toxicity to Tetrahymena pyriformis and Pimephales promelas. ATLA, 35 (1), 15−24.
• Huczko, A.; Osica, M.; Bystrzejewski, M.; Lange, H.; Cudziło, S.; Leis, J.; Arulepp, M. (2007). Characterization of 1-D nanoSiC-derived nanoporous carbon. physica status solidi (b), 244 (11), 3969−3972. DOI: 10.1002/pssb.200776162

2006

• Katritzky, A.R.; Kuanar, M.; Slavov, S.; Dobchev, D.A.; Fara, D.C.; Karelson, M.; Acree, W.E.; Solov'ev, V.P.; Varnek, A. (2006). Correlation of blood-brain penetration using structural descriptors. Bioorganic amp; Medicinal Chemistry, 14 (14), 4888−4917.
• Sild, Sulev; Maran, Uko; Lomaka, Andre; Karelson, Mati (2006). Open Computing Grid for Molecular Science and Engineering. Journal of Chemical Information and Modeling, 46 (3), 953−959. DOI: 10.1021/ci050354f
• Katritzky, A. R.; Dobchev, D. A.; Tulp, I.; Karelson, M.; Carlson, D. A. (2006). QSAR Study of Mosquito Repellents Using Codessa Pro. Bioorganic amp; Medicinal Chemistry Letters, 16 (18), 2306−2311.
• Katritzky, A.R.; Pacureanu, L.; Slavov, S.; Dobchev, D.A.; Karelson, M. (2006). QSAR study of antiplatelet agents. Bioorganic amp; Medicinal Chemistry, 14 (22), 7490−7500. DOI: 10.1016/j.bmc.2006.07.022
• Katritzky, A. R.; Dobchev, D. A.; Fara, D. C.; Hur, E.; Tämm, K.; Kurunczi, L.; Karelson, M.; Varnek, A.; Solov'ev, V. P. (2006). Skin Permeation Rate as a Function of Chemical Structure. Journal of Medicinal Chemistry, 49 (11), 3305−3314. DOI: 10.1021/jm051031d
• Karelson, M.; Dobchev, D. A.; Kulshyn, O. V.; Katritzky, A. (2006). Neural Networks Convergence Using Physicochemical Data. Journal of Chemical Information and Modeling, 46, 1891−1897.
• Katritzky, Alan R.; Kuanar, Minati; Dobchev, Dimitar A.; Vanhoecke, Barbara W. A.; Karelson, Mati; Parmar, Virinder S.; Stevens, Christian V.; Bracke, Marc E. (2006). QSAR modeling of anti-invasive activity of organic compounds using structural descriptors. Bioorganic amp; Medicinal Chemistry, 14 (4), 6933−6939.
• Hetenyi, C.; Paragi, G.; Maran, U.; Timar, Z.; Karelson, M.; Penke, B. (2006). Combination of a modified scoring function with two-dimensional descriptors for calculation of binding affinities of bulky, flexible ligands to proteins. Journal of the American Chemical Society, 128 (4), 1233−1239.
• Svetlitski, R.; Lomaka, A.; Karelson, M. (2006). QSPR modelling of lanthanide-organic complex stability constants. Separation Science and Technology, 41 (1), 197−216.
• Katritzky, A.R.; Pacureanu, L.M.; Dobchev, D.A.; Fara, D.C.; Duchowicz, P.R.; Karelson, M. (2006). QSAR modeling of the inhibition of Glycogen Synthase Kinase-3. Bioorganic amp; Medicinal Chemistry, 14 (14), 4987−5002.
• Katritzky, AR.; Kulshyn, OV.; Stoyanova-Slavova, I.; Dobchev, DA.; Kuanar, M.; Fara, DC.; Karelson, M. (2006). Antimalarial activity: A QSAR modeling using CODESSA PRO software. Bioorganic amp; Medicinal Chemistry, 14 (7), 2333−2357.
• Katritzky, AR.; Dobchev, DA.; Karelson, M. (2006). Physical, chemical, and technological property correlation with chemical structure: The potential of QSPR. Zeitschrift für Naturforschung B, 61 (4), 373−384.
• Dobchev, DA.; Karelson, M (2006). Reparameterized Austin Model 1 for quantitative structure-property relationships in liquid media. Journal of Molecular Modeling, 12 (4), 503−512. DOI: 10.1007/s00894-005-0080-0
• Permann, L.; Latt, M.; Leis, J.; Arulepp, M. (2006). Electrical double layer characteristics of nanoporous carbon derived from titanium carbide. Electrochimica Acta, 51 (7), 1274−1281.
• Leis, J.; Arulepp, M.; Kuura, A.; Lätt, M.; Lust, E. (2006). Electrical double-layer characteristics of novel carbide-derived carbon materials. Carbon, 44 (11), 2122−2129.
• Arulepp, M.; Leis, J.; Lätt, M.; Miller, F.; Rumma, K.; Lust, E.; Burke, A.F. (2006). The advanced carbide-derived carbon based supercapacitor. Journal of Power Sources, 162 (2), 1460−1466. DOI: 10.1016/j.jpowsour.2006.08.014
• García-Sosa, Alfonso T.; Mancera, Ricardo L (2006). The Effect of a Tightly-Bound Water Molecule on Scaffold Diversity in the Computer-Aided de novo Ligand Design of CDK2 Inhibitors. Journal of Molecular Modeling, 422−431.
• Park, Jewn G.; Sill, Peter C.; Makiyi, Edward F.; Garcia-Sosa, Alfonso T.; Millard, Charles B.; Schmidt, James J.; Pang, Yuan-P. (2006). Serotype-selective, Small-molecule Inhibitors of the Zinc Endopeptidase of Botulinum Neurotoxin Serotype A. Bioorganic amp; Medicinal Chemistry, 395−408.

2005

• Katritzky, Alan R.; Dobchev, Dimitar A.; Hur, Evrim; Fara, Dan C.; Karelson, Mati (2005). QSAR treatment of drugs transfer into human breast milk. Bioorganic amp; Medicinal Chemistry, 13 (5), 1623−1632. DOI: 10.1016/j.bmc.2004.12.015
• Kahn, I.; Fara, D.; Karelson, M.; Maran, U.; Andersson, PL. (2005). QSPR treatment of the soil sorption coefficients of organic pollutants. Journal of Chemical Information and Modeling, 45 (1), 94−105.
• Katritzky, A.R.; Kuanar, M.; Fara, D.C.; Karelson, M.; Acree, W.E.; Solovev, V.P.; Varnek, A. (2005). QSAR modeling of blood : air and tissue : air partition coefficients using theoretical descriptors. Bioorganic amp; Medicinal Chemistry, 13 (23), 6450−6463.
• Katritzky, AR.; Dobchev, DA.; Fara, DC.; Karelson, M. (2005). QSAR studies on 1-phenylbenzimidazoles as inhibitors of the platelet-derived growth factor. Bioorganic amp; Medicinal Chemistry, 13 (24), 6598−6608. DOI: 10.1016/j.bmc.2005.06.067
• Tamm, T.; Tamm, J.; Karelson, M. (2005). Complexes of oligopyrrole dications with inorganic anions: a comparative theoretical HF/post-HF study. Synthetic Metals, 149 (1), 47−52.
• Katritzky, AR.; Jain, R.; Lomaka, A.; Petrukin, R.; Karelson, M.; Visser, AE.; Rogers, RD. (2005). Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA Program (vol 42, pg 225, 2002). Journal of Chemical Information and Modeling, 45 (2), 533−534.
• Katritzky, AR.; Fara, DC.; Kuanar, M.; Hur, E.; Karelson, M (2005). The classification of solvents by combining classical QSPR methodology with principal component analysis. The Journal of Physical Chemistry A, 109 (45), 10323−10341.
• Sild, S.; Maran, U.; Romberg, M.; Schuller, B.; Benfenati, E. (2005). OpenMoIGRID: Using automated workflows in GRID computing environment. Advances in Grid Computing - EGC 2005, 3470, 464−473.
• Netzeva, TI.; Aptula, AO.; Benfenati, E.; Cronin, MTD.; Gini, G.; Lessigiarska, I.; Maran, U.; Vracko, M.; Schuurmann, G. (2005). Description of the electronic structure of organic chemicals using semiempirical and ab initio methods for development of toxicological QSARs. Journal of Chemical Information and Modeling, 45 (1), 106−114.
• Katritzky, AR.; Tulp, I.; Fara, DC.; Lauria, A.; Maran, U.; Acree, WE. (2005). A general treatment of solubility. 3. Principal component analysis (PCA) of the solubilities of diverse solutes in diverse solvents. Journal of Chemical Information and Modeling, 45 (4), 913−923.
• Zetterström, P.; Urbonaite, S.; Lindberg, F.; Delaplane, RG.; Leis, J.; Svensson, G. (2005). Reverse Monte Carlo studies of nanoporous carbon from TiC. Journal of Physics Condensed Matter, 17 (23), 3509−3524.
• García-Sosa, Alfonso T.; Firth-Clark, Stuart; Mancera, Ricardo L. (2005). Including Tightly-Bound Water Molecules in De Novo Drug Design. Exemplification Through the In Silico Generation of Poly (ADP-Ribose) Polymerase Ligands. Journal of Chemical Information and Modeling, 624−633.

2004

• Katritzky, AR.; Fara, DC.; Karelson, M. (2004). QSPR of 3-aryloxazolidin-2-one antibacterials. Bioorganic amp; Medicinal Chemistry, 12 (11), 3027−3035.
• Mazzatorta, P.; Benfenati, E.; Schuller, B.; Romberg, M.; McCourt, D.; Dubitzky, W.; Sild, S.; Karelson, M.; Papp, A.; Bagyi, I.; Darvas, F. (2004). OpenMoIGRID: Molecular science and engineering in a grid context. PDPTA '04: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PARALLEL AND DISTRIBUTED PROCESSING TECHNIQUES AND APPLICATIONS, 1-3: International Conference on Parallel and Distributed Processing Techniques and Applications; Las Vegas, NV; JUN 21-24, 2004. Ed. Arabnia, H.R. USA: CSREA Press, 775−779.
• Katritzky, AR.; Fara, DC.; Yang, HF.; Karelson, M.; Suzuki, T.; Solov'ev, VP.; Varnek, A. (2004). Quantitative structure-property relationship modeling of beta-cyclodextrin complexation free energies. Journal of Chemical Information and Computer Sciences, 44 (2), 529−541.
• Katritzky, AR.; Kuanar, M.; Fara, DC.; Karelson, M.; Acree, WE. (2004). QSPR treatment of rat blood : air, saline : air and olive oil: air partition coefficients using theoretical molecular descriptors. Bioorganic amp; Medicinal Chemistry, 12 (17), 4735−4748.
• Tämm, K.; Fara, DC.; Katritzky, AR.; Burk, P.; Karelson, M. (2004). A quantitative structure-property relationship study of lithium cation basicities. The Journal of Physical Chemistry A, 108 (21), 4812−4818.
• Katritzky, AR.; Fara, DC.; Yang, HF.; Tamm, K.; Tamm, T.; Karelson, M. (2004). Quantitative measures of solvent polarity. Chemical Reviews, 104 (1), 175−198.
• Maran, Uko; Sild, Sulev (2004). QSAR Modeling of Mutagenicity on Non-congeneric Sets of Organic Compounds. In: Dubitzky, Werner; Azuaje, Francisco (Ed.). Artificial Intelligence Methods and Tools for Systems Biology. (19−35). Holland: Springer. (Computational Biology Series; 5).
• Arulepp, A.; Permann, L.; Leis, J.; Perkson, A.; Rumma, K.; Janes, A.; Lust, E. (2004). Influence of the solvent properties on the characteristics of a double layer capacitor. Journal of Power Sources, 133 (2), 320−328.
• Lloyd, David G.; García-Sosa, Alfonso T.; Alberts, Ian L.; Todorov, Nikolay P.; Mancera, Ricardo L. (2004). The Effect of Tightly Bound Water Molecules on the Structural Interpretation of Ligand-Derived Pharmacophore Models. Journal of Computer-Aided Molecular Design, 89−100.

2003

• Hetenyi, C.; Maran, U.; Karelson, M. (2003). A comprehensive docking study on the selectivity of binding of aromatic compounds to proteins. Journal of Chemical Information and Computer Sciences, 43 (5), 1576−1583.
• Katritzky, AR.; Oliferenko, P.; Oliferenko, A.; Lomaka, A.; Karelson, M. (2003). Nitrobenzene toxicity: QSAR correlations and mechanistic interpretations. Journal of Physical Organic Chemistry, 16 (10), 811−817.
• Katritzky, AR.; Kirichenko, K.; Ji, Y.; Steel, PJ.; Karelson, M. (2003). Syntheses of 3-hydroxymethyl-2,3-dihydrobenzofurans and 3-hydroxymethylbenzofurans. Arkivoc, 49−61.
• Maran, U.; Sild, S. (2003). QSAR modeling of genotoxicity on non-congeneric sets of organic compounds. Artificial Intelligence Review, 20, 13−38.
• Katritzky, AR.; Oliferenko, AA.; Oliferenko, PV.; Petrukhin, R.; Tatham, DB.; Maran, U.; Lomaka, A.; Acree, WE. (2003). A general treatment of solubility. 2. QSPR prediction of free energies of solvation of specified solutes in ranges of solvents. Journal of Chemical Information and Computer Sciences, 43 (6), 1806−1814.
• Katritzky, AR.; Oliferenko, AA.; Oliferenko, PV.; Petrukhin, R.; Tatham, DB.; Maran, U.; Lomaka, A.; Acree, WE. (2003). A general treatment of solubility. 1. The QSPR correlation of solvation free energies of single solutes in series of solvents. Journal of Chemical Information and Computer Sciences, 43 (6), 1794−1805.
• Perkson, A.; Leis, J.; Arulepp, M.; Kaarik, M.; Urbonaite, S.; Svensson, G. (2003). Barrel-like carbon nanoparticles from carbide by catalyst assisted chlorination. Carbon, 41 (9), 1729−1735.
• García-Sosa, Alfonso T.; Mancera, Ricardo L.; Dean, Philip M. (2003). WaterScore: A Novel Method for Distinguishing between Bound and Displaceable Water Molecules in the Crystal Structure of the Binding Site of Protein-Ligand Complexes. Journal of Molecular Modeling, 172−182.

2002

• Katritzky, AR.; Lomaka, A.; Petrukhin, R.; Jain, R.; Karelson, M.; Visser, AE.; Rogers, RD. (2002). QSPR correlation of the melting point for pyridinium bromides, potential ionic liquids. Journal of Chemical Information and Computer Sciences, 42 (1), 71−74.
• Katritzky, AR.; Oliferenko, A.; Lomaka, A.; Karelson, M. (2002). Six-membered cyclic ureas as HIV-1 protease inhibitors: A QSAR study based on CODESSA PRO approach. Bioorganic amp; Medicinal Chemistry Letters, 12 (23), 3453−3457.
• Katritzky, AR.; Petrukhin, R.; Perumal, S.; Karelson, M.; Prakash, I.; Desai, N. (2002). A QSPR study of sweetness potency using the CODESSA program. Croatica Chemica Acta, 75 (2), 475−502.
• Hiob, R.; Karelson, M. (2002). QSPR models derived for the kinetic data of the gas-phase homolysis of the carbon-methyl bond. Computers amp; Chemistry, 26 (3), 237−243.
• Katritzky, A.; Fara, D.; Petrukhin, R.; Tatham, D.; Maran, U.; Lomaka, A.; Karelson, M. (2002). The Present Utility and Future Potential for Medicinal Chemistry of QSAR/QSPR with Whole Molecule Descriptors. Current Topics in Medicinal Chemistry, 2(12), 1333-1356. DOI: 10.2174/1568026023392922
• Fitch, WL.; McGregor, M.; Katritzky, AR.; Lomaka, A.; Petrukhin, R.; Karelson, M. (2002). Prediction of ultraviolet spectral absorbance using quantitative structure-property relationships. Journal of Chemical Information and Computer Sciences, 42 (4), 830−840.
• Sild, S.; Karelson, M. (2002). A general QSPR treatment for dielectric constants of organic compounds. Journal of Chemical Information and Computer Sciences, 42 (2), 360−367.
• Lucic, B.; Basic, I.; Nadramija, D.; Milicevic, A.; Trinajstic, N.; Suzuki, T.; Petrukhin, R.; Karelson, M.; Katritzky, AR. (2002). Correlation of liquid viscosity with molecular structure for organic compounds using different variable selection methods. Arkivoc, 45−59.
• Katritzky, AR.; Jain, R.; Lomaka, A.; Petrukhin, R.; Karelson, M.; Visser, AE.; Rogers, RD. (2002). Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA program. Journal of Chemical Information and Computer Sciences, 42 (2), 225−231.
• Sak, K.; Järv, J.; Karelson, M. (2002). 'Strain effect' descriptors for ATP and ADP derivatives with modified phosphate groups. Computers amp; Chemistry, 26 (4), 341−346.
• Hiob, R.; Karelson, M. (2002). Quantitative Relationship between Rate Constants of the Gas-Phase Homolysis of N-N, O-O and N-O Bonds and Molecular Descriptors. Journal of Molecular Design, 1, 193−202.
• Tamm, T.; Tamm, J.; Karelson, M. (2002). Theoretical study of the effect of counterions on the structure of pyrrole oligomers. International Journal of Quantum Chemistry, 88 (2), 296−301.
• Andersson, PL.; Maran, U.; Fara, D.; Karelson, M.; Hermens, JLM. (2002). General and class specific models for prediction of soil sorption using various physicochemical descriptors. Journal of Chemical Information and Computer Sciences, 42 (6), 1450−1459.
• Leis, J.; Perkson, A.; Arulepp, M.; Nigu, P.; Svensson, G. (2002). Catalytic effects of metals of the iron subgroup on the chlorination of titanium carbide to form nanostructural carbon. Carbon, 40 (9), 1559−1564.

2001

• Leis, J.; Karelson, M. (2001). A QSPR model for the prediction of the gas-phase free energies of activation of rotation around the N-C(O) bond. Computers amp; Chemistry, 25 (2), 171−176.
• Ignatz-Hoover, F.; Petrukhin, R.; Karelson, M.; Katritzky, AR. (2001). QSRR correlation of free-radical polymerization chain-transfer constants for styrene. Journal of Chemical Information and Computer Sciences, 41 (2), 295−299.
• Katritzky, AR.; Jain, R.; Lomaka, A.; Petrukhin, R.; Maran, U.; Karelson, M. (2001). Perspective on the relationship between melting points and chemical structure. Crystal Growth amp; Design, 1 (4), 261−265.
• Katritzky, AR.; Petrukhin, R.; Jain, R.; Karelson, M. (2001). QSPR analysis of flash points. Journal of Chemical Information and Computer Sciences, 41 (6), 1521−1530.
• Lomaka, A.; Karelson, M. (2001). A pivot algorithm for generating lowest energy structures of peptides. Chemical Physics Letters, 346, 322−328.
• Karelson, M.; Lomaka, A. (2001). Quantum-chemical modeling of the tautomeric equilibria of modified anionic nucleic acid bases. Arkivoc, III, 51−62.
• Katritzky, AR.; Petrukhin, R.; Tatham, D.; Basak, S.; Benfenati, E.; Karelson, M.; Maran, U. (2001). Interpretation of quantitative structure-property and -activity relationships. Journal of Chemical Information and Computer Sciences, 41 (3), 679−685.
• Katritzky, AR.; Tatham, DB.; Maran, U. (2001). Correlation of the solubilities of gases and vapors in methanol and ethanol with their molecular structures. Journal of Chemical Information and Computer Sciences, 41 (2), 358−363.
• Katritzky, AR.; Tatham, DB.; Maran, U. (2001). Theoretical descriptors for the correlation of aquatic toxicity of environmental pollutants by quantitative structure-toxicity relationships. Journal of Chemical Information and Computer Sciences, 41 (5), 1162−1176.
• Leis, J.; Perkson, A.; Arulepp, M.; Kaarik, M.; Svensson, G. (2001). Carbon nanostructures produced by chlorinating aluminium carbide. Carbon, 39 (13), 2043−2048.

2000

• Yamamoto, S.; Diercksen, GHF.; Karelson, M. (2000). An ab initio CI study of electronic spectra of substituted free-base porphyrins. Chemical Physics Letters, 318 (6), 590−596.
• Katritzky, AR.; Chen, K.; Wang, YL.; Karelson, M.; Lucic, B.; Trinajstic, N.; Suzuki, T.; Schuurmann, G. (2000). Prediction of liquid viscosity for organic compounds by a quantitative structure-property relationship. Journal of Physical Organic Chemistry, 13 (1), 80−86.
• Karelson, M.; Sild, S.; Maran, U. (2000). Non-linear QSAR treatment of genotoxicity. Molecular Simulation, 24, 229−242.
• Hiob, R.; Karelson, M. (2000). Quantitative relationship between rate constants of the gas-phase homolysis of C-X bonds and molecular descriptors. Journal of Chemical Information and Computer Sciences, 40 (4), 1062−1071.
• Katritzky, AR.; Maran, U.; Lobanov, VS.; Karelson, M. (2000). Structurally diverse quantitative structure-property relationship correlations of technologically relevant physical properties. Journal of Chemical Information and Computer Sciences, 40 (1), 1−18.
• Katritzky, AR.; Chen, K.; Maran, U.; Carlson, DA. (2000). QSPR correlation and predictions of GC retention indexes for methyl-branched hydrocarbons produced by insects. Analytical Chemistry, 72 (1), 101−109.
• García-Sosa, A.T.; Castro, M. (2000). A Density Functional Study of FeO2, FeO2-, and FeO2+. International Journal of Quantum Chemistry, 307−319.

1999

• Katritzky, AR.; Tamm, T.; Wang, YL.; Karelson, M. (1999). A unified treatment of solvent properties. Journal of Chemical Information and Computer Sciences, 39 (4), 692−698.
• Karelson, M.; Perkson, A. (1999). QSPR prediction of densities of organic liquids. Computers amp; Chemistry, 23 (1), 49−59.
• Sak, K.; Karelson, M.; Jarv, J. (1999). Modeling of the amino acid side chain effects on peptide conformation. Bioorganic Chemistry, 27 (6), 434−442.
• Katritzky, AR.; Tamm, T.; Wang, YL.; Sild, S.; Karelson, M. (1999). QSPR treatment of solvent scales. Journal of Chemical Information and Computer Sciences, 39 (4), 684−691.
• Leis, J.; Klika, KD.; Pihlaja, K.; Karelson, M. (1999). Dynamic processes in N-acylated 1,2-dihydro-2,2,4-trimethylbenzo(h)quinoline: A comparative study by NMR spectroscopy and quantum chemistry. Tetrahedron, 55 (16), 5227−5238.
• Karelson, M.; Maran, U.; Wang, YL.; Katritzky, AR. (1999). QSPR and QSAR models derived using large molecular descriptor spaces. A review of CODESSA applications. Collection of Czechoslovak Chemical Communications, 64 (10), 1551−1571.
• Ignatz-Hoover, F.; Katritzky, AR.; Lobanov, VS.; Karelson, M. (1999). Insights into sulfur vulcanization from QSPR quantitative structure-property relationships studies. Rubber Chemistry and Technology, 72 (2), 318−333.
• Lucic, B.; Trinajstic, N.; Sild, S.; Karelson, M.; Katritzky, AR. (1999). A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors. Journal of Chemical Information and Computer Sciences, 39 (3), 610−621.
• Maran, U.; Karelson, M.; Katritzky, AR. (1999). A comprehensive QSAR treatment of the genotoxicity of heteroaromatic and aromatic amines. Quantitative Structure-Activity Relationships, 18 (1), 3−10.
• Tamm, T.; Tamm, J.; Karelson, M. (1999). A quantum-mechanical study of oxidized oligopyrroles. International Journal of Quantum Chemistry, 71 (1), 101−109.
• Menziani, MC.; Montorsi, M.; De Benedetti, PG.; Karelson, M. (1999). Relevance of theoretical molecular descriptors in quantitative structure-activity relationship analysis of alpha 1-adrenergic receptor antagonists. Bioorganic amp; Medicinal Chemistry, 7 (11), 2437−2451.
• Karelson, M.; Leis, J. (1999). Quantum-Chemical Study of The Stereochemistry of Some N,N-Diarylamides. Proceedings of the Estonian Academy of Sciences. Chemistry, 48 (1), 3−12.

1998

• Oksman, P.; Pihlaja, K.; Fulop, F.; Huber, I.; Bernath, G.; Karelson, M.; Perkson, A. (1998). Electron impact mass spectrometric studies of 2-methyl, 2-phenyl, 2-(1-piperidyl), 2-(2/3/4-pyridyl), piperidino and pyrido[4,3-d]pyrimidin-4-ones. Rapid Communications in Mass Spectrometry, 12 (23), 1845−1858.
• Maran, U.; Katritzky, AR.; Karelson, M. (1998). Theoretical study of aminoalkylation in the Mannich reaction of furan with methyleneimminium salt. International Journal of Quantum Chemistry, 67 (6), 359−366.
• Menziani, MC.; De Benedetti, PG.; Karelson, M. (1998). Theoretical descriptors in quantitative structure - Affinity and selectivity relationship study of potent N4-substituted arylpiperazine 5-HT1(Alpha) receptor antagonists. Bioorganic amp; Medicinal Chemistry, 6 (5), 535−550.
• Katritzky, AR.; Sild, S.; Lobanov, V.; Karelson, M. (1998). Quantitative structure-property relationship (QSPR) correlation of glass transition temperatures of high molecular weight polymers. Journal of Chemical Information and Computer Sciences, 38 (2), 300−304.
• Sak, K.; Karelson, M.; Jarv, J. (1998). Quantum chemical modelling of the effect of proline residues on peptide conformation. International Journal of Quantum Chemistry, 66 (5), 391−396.
• Katritzky, AR.; Sild, S.; Karelson, M. (1998). Correlation and prediction of the refractive indices of polymers by QSPR. Journal of Chemical Information and Computer Sciences, 38 (6), 1171−1176.
• Katritzky, AR.; Wang, YL.; Sild, S.; Tamm, T.; Karelson, M. (1998). QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients. Journal of Chemical Information and Computer Sciences, 38 (4), 720−725.
• Katritzky, AR.; Shipkova, PA.; Qi, M.; Burton, RD.; Watson, CH.; Eyler, JR.; Karelson, M. (1998). Cation tagging for monitoring gas phase reactions. Electrospray FTICR/MS study of ester pyrolysis. International Journal of Mass Spectrometry, 175, 149−157.
• Leis, J.; Karelson, M.; Schiemenz, GP. (1998). Stereochemistry of arylamides - 1. NMR spectra of some N-(1-naphthyl)amides. ACH-Models in Chemistry, 135, 157−171.
• Katritzky, AR.; Lobanov, VS.; Karelson, M. (1998). Normal boiling points for organic compounds: Correlation and prediction by a quantitative structure-property relationship. Journal of Chemical Information and Computer Sciences, 38 (1), 28−41.
• Katritzky, AR.; Mu, L.; Karelson, M. (1998). Relationships of critical temperatures to calculated molecular properties. Journal of Chemical Information and Computer Sciences, 38 (2), 293−299.
• Katritzky, AR.; Karelson, M.; Sild, S.; Krygowski, TM.; Jug, K. (1998). Aromaticity as a quantitative concept. 7. Aromaticity reaffirmed as a multidimensional characteristic. The Journal of Organic Chemistry, 63 (15), 5228−5231.
• Katritzky, AR.; Burton, RD.; Qi, MN.; Shipkova, PA.; Watson, CH.; Dega-Szafran, Z.; Eyler, JR.; Karelson, M.; Maran, U.; Zerner, MC. (1998). Fourier transform ion cyclotron resonance mass spectrometry and theoretical studies of gas phase S(N)2 nucleophilic substitution reactions at sp(3)-carbon atoms. Journal of the Chemical Society, Perkin Transactions 2, 4, 825−833.
• Katritzky, AR.; Sild, S.; Karelson, M. (1998). General quantitative structure-property relationship treatment of the refractive index of organic compounds. Journal of Chemical Information and Computer Sciences, 38 (5), 840−844.
• Leis, J.; Maran, U.; Schiemenz, GP.; Karelson, M. (1998). Stereochemistry of arylamides - 2. AM1 SCF and SCRF quantum-chemical modelling of some N-(1-naphthyl) amides. ACH-Models in Chemistry, 135, 173−181.
• Leis, J.; Klika, KD.; Karelson, M. (1998). Solvent polarity effects on the E/Z conformational equilibrium of N-1-naphthylamides. Tetrahedron, 54 (26), 7497−7504.
• Katritzky, AR.; Belyakov, SA.; Denisko, OV.; Maran, U.; Dalal, NS. (1998). New podands with terminal chromogenic moieties derived from formazans. Journal of the Chemical Society, Perkin Transactions 2, 3, 611−615.
• Leis, J.; Pihl, A.; Pihlaja, K.; Karelson, C. (1998). Reaction of 1-naphthyl amine with methyl ketones: A possible route to the one-pot syntheses of substituted 1,2-dihydrobenzo(h)quinolines. ACH-Models in Chemistry, 135 (4), 573−581.

1997

• Katritzky, AR.; Mu, L.; Karelson, M. (1997). QSPR treatment of the unified nonspecific solvent polarity scale. Journal of Chemical Information and Computer Sciences, 37 (4), 756−761.
• Katritzky, AR.; Karelson, M.; Lobanov, VS. (1997). QSPR as a means of predicting and understanding chemical and physical properties in terms of structure. Pure and Applied Chemistry, 69 (2), 245−248.
• Maran, U.; Karelson, M.; Pakkanen, TA. (1997). A gas phase ab initio study of the Menshutkin reaction. Journal of Molecular Structure THEOCHEM, 397, 263−272.
• Karelson, M. (1997). Molecular Properties and Spectra in Solution. In: Wilson, S.; Diercksen, G.H.F. (Ed.). Problem Solving in Computational Molecular Science. (353−387). Dordrecht: Kluwer Academic Publishers. (NATO ASI Series C: Mathematical and Physical Sciences; 500).
• Huibers, PDT.; Lobanov, VS.; Katritzky, AR.; Shah, DO.; Karelson, M. (1997). Prediction of critical micelle concentration using a quantitative structure-property relationship approach .2. Anionic surfactants. Journal of Colloid and Interface Science, 187 (1), 113−120.
• Karelson, M. (1997). Quantum chemical treatment of molecules in condensed disordered media. Advances in Quantum Chemistry, 28, 141−157.
• Karelson, M.; Diercksen, G. H. F. (1997). Models for Simulating Molecular Properties in Condensed Systems. In: Wilson, S.; Diercksen, G.H.F. (Ed.). NATO ASI Series. (215−248). Dordrecht: Kluwer Academic Publishers. (NATO ASI Series C: Mathematical and Physical Sciences; 500).
• Katritzky, AR.; Maran, U.; Karelson, M.; Lobanov, VS. (1997). Prediction of melting points for the substituted benzenes: A QSPR approach. Journal of Chemical Information and Computer Sciences, 37 (5), 913−919.

1996

• Karelson, M.; Lobanov, VS.; Katritzky, AR. (1996). Quantum-chemical descriptors in QSAR/QSPR studies. Chemical Reviews, 96 (3), 1027−1043.
• Katritzky, AR.; Shipkova, PA.; Qi, M.; Nichols, DA.; Burton, RD.; Watson, CH.; Eyler, JR.; Tamm, T.; Karelson, M.; Zerner, MC. (1996). Study of radical merostabilization by electrospray FTICR/MS. Journal of the American Chemical Society, 118 (47), 11905−11911.
• Katritzky, AR.; Mu, L.; Karelson, M. (1996). A QSPR study of the solubility of gases and vapors in water. Journal of Chemical Information and Computer Sciences, 36 (6), 1162−1168.
• Leis, J.; Pihlaja, K.; Karelson, M. (1996). Synthesis of 1-phenyl-3,4-dimethylphosphole, dimer of 1-phenyl-3,4-dimethylphosphole-1-oxide and 1-phenyl-3,4-dimethyl-2,5-dihydrophosphole-1-oxide. Zhurnal Organicheskoi Khimii, 32 (3), 446−448.
• Karelson, M.; Maran, U.; Katritzky, AR. (1996). Theoretical study of the keto-enol tautomerism in aqueous solutions. Tetrahedron, 52 (34), 11325−11328.
• Katritzky, AR.; Karelson, M.; Wells, AP. (1996). Aromaticity as a quantitative concept .6. Aromaticity variation with molecular environment. The Journal of Organic Chemistry, 61 (5), 1619−1623.
• Katritzky, AR.; Lobanov, VS.; Karelson, M.; Murugan, R.; Grendze, MP.; Toomey, JE. (1996). Comprehensive descriptors for structural and statistical analysis .1. Correlations between structure and physical properties of substituted pyridines. Revue Roumaine de Chimie, 41, 851−867.
• Katritzky, AR.; Rachwal, P.; Law, KW.; Karelson, M.; Lobanov, VS. (1996). Prediction of polymer glass transition temperatures using a general quantitative structure-property relationship treatment. Journal of Chemical Information and Computer Sciences, 36 (4), 879−884.
• Huibers, PDT.; Lobanov, VS.; Katritzky, AR.; Shah, DO.; Karelson, M. (1996). Prediction of critical micelle concentration using a quantitative structure-property relationship approach .1. Nonionic surfactants. Langmuir, 12 (6), 1462−1470.
• Katritzky, AR.; Mu, L.; Lobanov, VS.; Karelson, M. (1996). Correlation of boiling points with molecular structure .1. A training set of 298 diverse organics and a test set of 9 simple inorganics. Journal of Physical Chemistry, 100 (24), 10400−10407.
• Maran, U.; Karelson, M.; Katritzky, A.R. (1996). A comparative AM1 and ab initio study of the intramolecular proton transfer in tautomeric organic compounds. International Journal of Quantum Chemistry, 60 (8), 1765−1773.

1995

• Karelson, M.; Pihlaja, K.; Tamm, T.; Uri, A.; Zerner, MC. (1995). Uv-visible spectra of some nitrosubstituted porphyrins. Journal of Photochemistry and Photobiology A Chemistry, 85, 119−126.
• Jurimae, T.; Strandberg, M.; Karelson, M.; Calais, JL. (1995). A semiempirical study of heterocycle oligomers and polymers in different dielectric media. International Journal of Quantum Chemistry, 54 (6), 369−379.
• Katritzky, AR.; Lobanov, VS.; Karelson, M. (1995). Qspr - the correlation and quantitative prediction of chemical and physical-properties from structure. Chemical Society Reviews, 24 (4), 279.

1994

• Strandberg, M.; Schiemenz, G. P.; Karelson, M. (1994). Theoretical Study of the Tautomerism of Substituted Azaphospholes. Proceedings of the Estonian Academy of Sciences. Chemistry, 43, 41−50.
• Karelson, M.; Katritzky, AR. (1994). Am1 and mndo self-consistent reaction field calculations of substituent effects in different dielectric media. ACH-Models in Chemistry, 131, 415−433.
• Maran, U.; Pakkanen, TA.; Karelson, M. (1994). Semiempirical study of the solvent effect on the menshutkin reaction. Journal of the Chemical Society, Perkin Transactions 2, 12, 2445−2452.
• Diercksen, GHF.; Karelson, M.; Tamm, T.; Zerner, MC. (1994). Multicavity scrf calculation of ion hydration energies. International Journal of Quantum Chemistry, 339−348.
• Karelson, M.; Zerner, M.C. (1994). A comparative semiempirical study of pyrrole and phosphole oligomers. Chemical Physics Letters, 224, 213−218.
• Jürimäe, T.; Strandberg, M.; Karelson, M. (1994). A Theoretical Study of Five-membered Heterocycle and Metallocycle Oligomers. Acta et commentationes Universitatis Tartuensis, 975, 15−28.
• Tuulmets, A.; Karelson, M. (1994). Can the Inhibition of Grignard Reaction Consist the Capture of Free Radicals? The AM1 Calculation of Fukui's Reactivity Indices for Potential Radical Scavengers. Proceedings of the Estonian Academy of Sciences. Chemistry, 43, 51−54.
• Oksman, P.; Stajer, G.; Pihlaja, K.; Karelson, M. (1994). Electron-impact ionization mass-spectrometry and intramolecular cyclization in 2-substituted pyrimidin-4(3h)-ones. Journal of the American Society for Mass Spectrometry, 5 (2), 113−119.
• Murugan, R.; Grendze, MP.; Toomey, JE.; Katritzky, AR.; Karelson, M.; Lobanov, V.; Rachwal, P. (1994). Predicting physical-properties from molecular-structure. Chemtech, 24 (6), 17−23.
• Katritzky, AR.; Ignatchenko, ES.; Barcock, RA.; Lobanov, VS.; Karelson, M. (1994). Prediction of gas-chromatographic retention times and response factors using a general quantitative structure-property relationship treatment. Analytical Chemistry, 66 (11), 1799−1807.

1993

• Karelson, M.; Tamm, T.; Zerner, MC. (1993). Multicavity reaction field method for the solvent effect description in flexible molecular-systems. Journal of Physical Chemistry, 97 (46), 11901−11907.
• Szafran, M.; Karelson, MM.; Katritzky, AR.; Koput, J.; Zerner, MC. (1993). Reconsideration of solvent effects calculated by semiempirical quantum chemical methods. Journal of Computational Chemistry, 14 (3), 371−377.

1992

• Karelson, MM.; Zerner, MC. (1992). Theoretical treatment of solvent effects on electronic spectroscopy. Journal of Physical Chemistry, 96 (17), 6949−6957.