Publications
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Disease-specific differentiation between drugs and non-drugs using principal component analysis of their molecular descriptor space: Molecular Informatics 2012
García-Sosa, A.T. and Oja, M. and Hetényi, C. and Maran, U., (2012). "Disease-specific differentiation between drugs and non-drugs using principal component analysis of their molecular descriptor space", Molecular Informatics, vol. 31, no. 5, pp. 369-383 -
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DrugLogit: Logistic discrimination between drugs and nondrugs including disease-specificity by assigning probabilities based on molecular properties: Journal of Chemical Information and Modeling 2012
García-Sosa, A.T. and Oja, M. and Hetényi, C. and Maran, U., (2012). "DrugLogit: Logistic discrimination between drugs and nondrugs including disease-specificity by assigning probabilities based on molecular properties", Journal of Chemical Information and Modeling, vol. 52, no. 8, pp. 2165-2180 -
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Molecular property filters describing pharmacokinetics and drug binding: Current Medicinal Chemistry 2012
García-Sosa, A.T. and Maran, U. and Hetényi, C., (2012). "Molecular property filters describing pharmacokinetics and drug binding", Current Medicinal Chemistry, vol. 19, no. 11, pp. 1646-1662 -
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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 2011
García-Sosa, A.T. and Sild, S. and Takkis, K. and Maran, U., (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, vol. 51, no. 10, pp. 2595-2611 -
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Drug efficiency indices for improvement of molecular docking scoring functions: Journal of Computational Chemistry 2010
García-Sosa, A.T. and Hetényi, C. and Maran, U.K.O., (2010). "Drug efficiency indices for improvement of molecular docking scoring functions", Journal of Computational Chemistry, vol. 31, no. 1, pp. 174-184 -
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Free energy calculations of mutations involving a tightly bound water molecule and ligand substitutions in a ligand-protein complex: Molecular Informatics 2010
García-Sosa, A.T. and Mancera, R.L., (2010). "Free energy calculations of mutations involving a tightly bound water molecule and ligand substitutions in a ligand-protein complex", Molecular Informatics, vol. 29, no. 8-9, pp. 589-600 -
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Docking and virtual screening using distributed grid technology: QSAR and Combinatorial Science 2009
García-Sosa, A.T. and Sild, S. and Maran, U., (2009). "Docking and virtual screening using distributed grid technology", QSAR and Combinatorial Science, vol. 28, no. 8, pp. 815-821 -
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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
García-Sosa, A.T. and Siid, S. and Maran, U., (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, vol. 48, no. 10, pp. 2074-2080 -
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Structure-based calculation of drug efficiency indices: Bioinformatics 2007
Hetényi, C. and Maran, U. and García-Sosa, A.T. and Karelson, M., (2007). "Structure-based calculation of drug efficiency indices", Bioinformatics, vol. 23, no. 20, pp. 2678-2685 -
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Serotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A: Bioorganic and Medicinal Chemistry 2006
Park, J.G. and Sill, P.C. and Makiyi, E.F. and Garcia-Sosa, A.T. and Millard, C.B. and Schmidt, J.J. and Pang, Y.-P., (2006). "Serotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A", Bioorganic and Medicinal Chemistry, vol. 14, no. 2, pp. 395-408 -
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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 2006
García-Sosa, A.T. and Mancera, R.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, vol. 12, no. 4, pp. 422-431 -
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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 2005
García-Sosa, A.T. and Firth-Clark, S. and Mancera, R.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, vol. 45, no. 3, pp. 624-633 -
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The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models: Journal of Computer-Aided Molecular Design 2004
Lloyd, D.G. and García-Sosa, A.T. and Alberts, I.L. and Todorov, N.P. and Mancera, R.L., (2004). "The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models", Journal of Computer-Aided Molecular Design, vol. 18, no. 2, pp. 89-100 -
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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
García-Sosa, A.T. and Mancera, R.L. and Dean, P.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, vol. 9, no. 3, pp. 172-182 -
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Density functional study of FeO2, FeO2 +, and FeO2 -: International Journal of Quantum Chemistry 2000
García-Sosa, A.T. and Castro, M., (2000). "Density functional study of FeO2, FeO2 +, and FeO2 -", International Journal of Quantum Chemistry, vol. 80, no. 3, pp. 307-319
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