| Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods V Venkatraman, VI Pérez-Nueno, L Mavridis, DW Ritchie Journal of chemical information and modeling 50 (12), 2079-2093, 2010 | 154 | 2010 |
| APIF: a new interaction fingerprint based on atom pairs and its application to virtual screening VI Pérez-Nueno, O Rabal, JI Borrell, J Teixidó Journal of chemical information and modeling 49 (5), 1245-1260, 2009 | 121 | 2009 |
| Comparison of ligand-based and receptor-based virtual screening of HIV entry inhibitors for the CXCR4 and CCR5 receptors using 3D ligand shape matching and ligand− receptor docking VI Pérez-Nueno, DW Ritchie, O Rabal, R Pascual, JI Borrell, J Teixidó Journal of chemical information and modeling 48 (3), 509-533, 2008 | 93 | 2008 |
| Discovery of novel HIV entry inhibitors for the CXCR4 receptor by prospective virtual screening VI Perez-Nueno, S Pettersson, DW Ritchie, JI Borrell, J Teixido Journal of chemical information and modeling 49 (4), 810-823, 2009 | 55 | 2009 |
| Using consensus-shape clustering to identify promiscuous ligands and protein targets and to choose the right query for shape-based virtual screening VI Pérez-Nueno, DW Ritchie Journal of chemical information and modeling 51 (6), 1233-1248, 2011 | 44 | 2011 |
| Clustering and classifying diverse HIV entry inhibitors using a novel consensus shape-based virtual screening approach: further evidence for multiple binding sites within the … VI Perez-Nueno, DW Ritchie, JI Borrell, J Teixido Journal of chemical information and modeling 48 (11), 2146-2165, 2008 | 38 | 2008 |
| Using quantitative systems pharmacology for novel drug discovery VI Pérez-Nueno Expert opinion on drug discovery 10 (12), 1315-1331, 2015 | 35 | 2015 |
| Highly specific and sensitive pharmacophore model for identifying CXCR4 antagonists. Comparison with docking and shape-matching virtual screening performance AS Karaboga, JM Planesas, F Petronin, J Teixidó, M Souchet, ... Journal of chemical information and modeling 53 (5), 1043-1056, 2013 | 32 | 2013 |
| Recent trends and future prospects in computational GPCR drug discovery: from virtual screening to polypharmacology A Carrieri, VI Perez-Nueno, G Lentini, DW Ritchie Current topics in medicinal chemistry 13 (9), 1069-1097, 2013 | 32 | 2013 |
| Detecting drug promiscuity using Gaussian ensemble screening VI Pérez-Nueno, V Venkatraman, L Mavridis, DW Ritchie Journal of chemical information and modeling 52 (8), 1948-1961, 2012 | 30 | 2012 |
| Impact of the CXCR4 structure on docking-based virtual screening of HIV entry inhibitors JM Planesas, VI Pérez-Nueno, JI Borrell, J Teixidó Journal of Molecular Graphics and Modelling 38, 123-136, 2012 | 28 | 2012 |
| Discovery of novel non‐cyclam polynitrogenated CXCR4 coreceptor inhibitors S Pettersson, VI Pérez‐Nueno, L Ros‐Blanco, R Puig de La Bellacasa, ... ChemMedChem: Chemistry Enabling Drug Discovery 3 (10), 1549-1557, 2008 | 28 | 2008 |
| GESSE: predicting drug side effects from drug–target relationships VI Pérez-Nueno, M Souchet, AS Karaboga, DW Ritchie Journal of Chemical Information and Modeling 55 (9), 1804-1823, 2015 | 27 | 2015 |
| Studying the binding interactions of allosteric agonists and antagonists of the CXCR4 receptor JM Planesas, VI Pérez-Nueno, JI Borrell, J Teixidó Journal of Molecular Graphics and Modelling 60, 1-14, 2015 | 27 | 2015 |
| GES polypharmacology fingerprints: A novel approach for drug repositioning VI Pérez-Nueno, AS Karaboga, M Souchet, DW Ritchie Journal of Chemical Information and Modeling 54 (3), 720-734, 2014 | 26 | 2014 |
| Novel monocyclam derivatives as HIV entry inhibitors: design, synthesis, anti‐HIV evaluation, and their interaction with the CXCR4 co‐receptor S Pettersson, VI Pérez‐Nueno, MP Mena, B Clotet, JA Esté, JI Borrell, ... ChemMedChem 5 (8), 1272-1281, 2010 | 26 | 2010 |
| Biological Profiling of Anti‐HIV Agents and Insight into CCR5 Antagonist Binding Using in silico Techniques A Carrieri, VI Pérez‐Nueno, A Fano, C Pistone, DW Ritchie, J Teixidó ChemMedChem: Chemistry Enabling Drug Discovery 4 (7), 1153-1163, 2009 | 26 | 2009 |
| Improving VEGFR-2 docking-based screening by pharmacophore postfiltering and similarity search postprocessing JM Planesas, RM Claramunt, J Teixido, JI Borrell, VI Perez-Nueno Journal of chemical information and modeling 51 (4), 777-787, 2011 | 23 | 2011 |
| Computational proteomics pitfalls and challenges: HavanaBioinfo 2012 workshop report Y Perez-Riverol, H Hermjakob, O Kohlbacher, L Martens, D Creasy, J Cox, ... Journal of proteomics 87, 134-138, 2013 | 20 | 2013 |
| Recent trends and applications in 3D virtual screening L Ghemtio, V I Perez-Nueno, V Leroux, Y Asses, M Souchet, L Mavridis, ... Combinatorial Chemistry & High Throughput Screening 15 (9), 749-769, 2012 | 19 | 2012 |