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Paper:
García-Sosa A.T.* "Benford's Law in Medicinal Chemistry: Implications for Drug Design", Future Medicinal Chemistry, 2019, Vol. 11, Iss. 17 [PDF]

Data:
ALOGPS_Solub_pred
LogPexp_fromNCI
ALOGPS_logP_pred
LogPexp_fromPubChem
ALOGPS_logS_pred
LogSexp_fromPubChem
JChem_logP_pred
Solub_exp_fromPubChem>
JChem_pKa_pred
pKa_exp_fromPubChem
PubChemAnnotations_source=DrugBankLogP.xml
PubChemAnnotations_source=DrugBankLogS.xml
PubChemAnnotations_source=DrugBankSolubility.xml
PubChemAnnotations_source=DrugBank_pKa.xml
DrugBank.sdf



Paper:
García-Sosa A.T., Sild S., and Maran U., "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, 2008, Vol. 48, 2074-2080. [PDF]

Supporting Information:
García-Sosa A.T., Sild S., and Maran U., "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, 2008, Vol. 48, 2074-2080. [PDF]



Paper:
Hetényi C., Maran U., García-Sosa A.T. and Karelson M., "Structure-Based Calculation of Drug Efficiency Indices", Bioinformatics, 2007, Vol. 23, Number 20, 2678-2685. [PDF]

Supplementary Data:
Hetényi C., Maran U., García-Sosa A.T. and Karelson M., "Structure -Based Calculation of Drug Efficiency Indices", Bioinformatics, 2007, Vol. 23, Number 20, 2678-2685. [PDF]



Paper:
García-Sosa A.T., Mancera R.L. and Dean P.M., "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, 2003, Vol. 9, Issue 3, 172-182. [PDF]
(copyright Springer-Verlag 2003). The original publication is available at this link: metapress , or by digital object identifier DOI.





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