The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models. - David G. Lloyd; Alfonso T. García-Sosa; Ian L. Alberts; Nikolay P. Todorov; Ricardo L. Mancera (J. Comput. Aided Mol. Des., 2004)

Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands. - Alfonso T. García-Sosa; Stuart Firth-Clark; Ricardo L. Mancera (J. Chem. Inf. Model., 2005)

Structure-based calculation of drug efficiency indices. - Csaba Hetényi; Uko Maran; Alfonso T. García-Sosa; Mati Karelson (Bioinform., 2007)

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. - Alfonso T. García-Sosa; Sulev Sild; Uko Maran (J. Chem. Inf. Model., 2008)

Drug efficiency indices for improvement of molecular docking scoring functions. - Alfonso T. García-Sosa; Csaba Hetényi; Uko Maran (J. Comput. Chem., 2010)

Combined Approach Using Ligand Efficiency, Cross-Docking, and Antitarget Hits for Wild-Type and Drug-Resistant Y181C HIV-1 Reverse Transcriptase. - Alfonso T. García-Sosa; Sulev Sild; Kalev Takkis; Uko Maran (J. Chem. Inf. Model., 2011)

DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties. - Alfonso T. García-Sosa; Mare Oja; Csaba Hetényi; Uko Maran (J. Chem. Inf. Model., 2012)

Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly-Bound, Bridging Water Molecules and Their Effects and Consequences on Molecular Design Strategies. - Alfonso T. García-Sosa (J. Chem. Inf. Model., 2013)

Improving the Use of Ranking in Virtual Screening against HIV-1 Integrase with Triangular Numbers and Including Ligand Profiling with Antitargets. - Alfonso T. García-Sosa; Uko Maran (J. Chem. Inf. Model., 2014)

Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking. - Martin A. Olsson; Alfonso T. García-Sosa; Ulf Ryde (J. Comput. Aided Mol. Des., 2018)