| WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes AT García-Sosa, RL Mancera, PM Dean Journal of molecular modeling 9, 172-182, 2003 | 164 | 2003 |
| CoMPARA: collaborative modeling project for androgen receptor activity K Mansouri, N Kleinstreuer, AM Abdelaziz, D Alberga, VM Alves, ... Environmental Health Perspectives 128 (2), 027002, 2020 | 143 | 2020 |
| Serotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A JG Park, PC Sill, EF Makiyi, AT Garcia-Sosa, CB Millard, JJ Schmidt, ... Bioorganic & Medicinal Chemistry 14, 395-408, 2006 | 107 | 2006 |
| Molecular dynamics simulations of the interactions between glial cell line-derived neurotrophic factor family receptor GFRα1 and small-molecule ligands L Ivanova, J Tammiku-Taul, AT García-Sosa, Y Sidorova, M Saarma, ... ACS omega 3 (9), 11407-11414, 2018 | 92 | 2018 |
| IMproving preclinical assessment of cardioprotective therapies (IMPACT) criteria: Guidelines of the EU-CARDIOPROTECTION COST action S Lecour, I Andreadou, HE Bøtker, SM Davidson, G Heusch, ... Basic research in cardiology 116 (1), 1-8, 2021 | 88 | 2021 |
| Hydration properties of ligands and drugs in protein binding sites: tightly-bound, bridging water molecules and their effects and consequences on molecular design strategies AT García-Sosa Journal of chemical information and modeling 53 (6), 1388-1405, 2013 | 82 | 2013 |
| Natural Variation in Arabidopsis Cvi-0 Accession Reveals an Important Role of MPK12 in Guard Cell CO2 Signaling L Jakobson, L Vaahtera, K Toldsepp, M Nuhkat, C Wang, YS Wang, ... PLoS biology 14 (12), e2000322, 2016 | 77 | 2016 |
| Repurposing old drugs to fight multidrug resistant cancers J Dinić, T Efferth, AT García-Sosa, J Grahovac, JM Padrón, I Pajeva, ... Drug Resistance Updates 52, 100713, 2020 | 72 | 2020 |
| Best practices for QSAR model reporting: physical and chemical properties, ecotoxicity, environmental fate, human health, and toxicokinetics endpoints G Piir, I Kahn, AT García-Sosa, S Sild, P Ahte, U Maran Environmental health perspectives 126 (12), 126001, 2018 | 65 | 2018 |
| Drug efficiency indices for improvement of molecular docking scoring functions AT García‐Sosa, C Hetényi, U Maran Journal of computational chemistry 31 (1), 174-184, 2010 | 64 | 2010 |
| 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 AT García-Sosa, S Sild, U Maran Journal of chemical information and modeling 48 (10), 2074-2080, 2008 | 58 | 2008 |
| Including tightly-bound water molecules in de novo drug design. Exemplification through the in silico generation of poly (ADP-ribose) polymerase ligands AT García-Sosa, S Firth-Clark, RL Mancera Journal of chemical information and modeling 45 (3), 624-633, 2005 | 58 | 2005 |
| Data mining and machine learning models for predicting drug likeness and their disease or organ category A Yosipof, RC Guedes, AT García-Sosa Frontiers in chemistry 6, 162, 2018 | 57 | 2018 |
| Optimization of in vivo DNA delivery with NickFect peptide vectors K Freimann, P Arukuusk, K Kurrikoff, LDF Vasconcelos, KL Veiman, ... Journal of Controlled Release 241, 135-143, 2016 | 56 | 2016 |
| The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models DG Lloyd, AT García-Sosa, IL Alberts, NP Todorov, RL Mancera Journal of computer-aided molecular design 18, 89-100, 2004 | 47 | 2004 |
| Density functional study of FeO2, FeO article empty _2^+, and FeO article empty _2^- AT García‐Sosa, M Castro International Journal of Quantum Chemistry 80 (3), 307-319, 2000 | 47 | 2000 |
| Free energy calculations of mutations involving a tightly bound water molecule and ligand substitutions in a ligand‐protein complex AT García‐Sosa, RL Mancera Molecular Informatics 29 (8‐9), 589-600, 2010 | 46 | 2010 |
| Molecular property filters describing pharmacokinetics and drug binding A T Garcia-Sosa, U Maran, C Hetenyi Current medicinal chemistry 19 (11), 1646-1662, 2012 | 45 | 2012 |
| The effect of a tightly bound water molecule on scaffold diversity in the computer-aided de novo ligand design of CDK2 inhibitors AT García-Sosa, RL Mancera Journal of Molecular Modeling 12, 422-431, 2006 | 45 | 2006 |
| Multi-target-directed ligands (MTDL) as challenging research tools in drug discovery: From design to pharmacological evaluation S Alcaro, ML Bolognesi, AT García-Sosa, S Rapposelli Frontiers in chemistry 7, 71, 2019 | 43 | 2019 |
