García-Sosa A.T., Sild S., Takkis K., Maran U., "Combined Approach using Ligand Efficiency, Cross-Docking, and Anti-Target Hits for Wild-Type and Drug-Resistant Y181C HIV-1 Reverse Transcriptase",
Journal of Chemical Information and Modeling, 2011, Vol. 51, Iss. 10, 2595-2611.
link:
DOI,
HTML,
[PDF].
García-Sosa A.T. and Mancera R.L., "Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand-Protein Complex",
Molecular Informatics, 2010, Vol. 29, Iss. 8-9, 589-600.
link:
DOI,
HTML,
[PDF].
Named among the Hottest Articles in Biochemistry (Spring 2011) by Wiley.
García-Sosa A.T., Hetényi C., and Maran U., "Drug Efficiency Indices for Improvement of Molecular Docking Scoring Functions",
Journal of Computational Chemistry, 2010, Vol. 31, Number 1, 174-184.
link:
DOI
,
HTML
,
[PDF],
[authorPDF].
García-Sosa A.T., Sild S., and Maran U.,"Docking and Virtual Screening Using Distributed Grid Technology",
QSAR & Combinatorial Science, 2009, Vol. 28, Number 8, 815-821.
link:
DOI
,
HTML,
[authorPDF].
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.
link:
DOI ,
Supporting Information
,
[PDF].
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.
link:
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Supplementary data
,
[PDF].
García-Sosa A.T. and Mancera R.L., "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, Vol. 12, Issue 4, 422-431.
The original publication is available at this link:
metapress
, or by digital object identifier:
DOI
,
[PDF].
Park J.G., Sill P.C., Makiyi E.F., Garcia-Sosa A.T., Millard C.B., Schmidt J.J., and Pang Y.P., "Serotype-selective, Small-molecule Inhibitors of the Zinc
Endopeptidase of Botulinum Neurotoxin Serotype A",
Bioorganic & Medicinal Chemistry, 2006, Vol. 14, 395-408.
link:
DOI
,
[PDF].
García-Sosa A.T., Firth-Clark S.and Mancera R.L., "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, Vol. 45, 624-633.
link:
DOI
,
abstract ,
[PDF].
Lloyd D.G., García-Sosa A.T., Alberts I.L., Todorov N.P., and Mancera R.L., "The Effect of Tightly Bound Water Molecules on the Structural Interpretation
of Ligand-Derived Pharmacophore Models",
Journal of Computer-Aided Molecular Design, 2004, Vol. 18, 89-100.
link:
metapress, or
DOI
,
[PDF].
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.
(copyright Springer-Verlag 2003).
The original publication is available at this link:
metapress ,
or by digital object identifier
DOI
,
[PDF].
García-Sosa A.T. and Castro M., "A Density Functional Study of FeO
2, FeO
2+, and FeO
2- ",
International Journal of Quantum Chemistry, 2000, Vol. 80, Issue 3, 307-319.
link:
HTML
, or
DOI
,
[PDF]
,
[TEX].