| Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes MD Eldridge, CW Murray, TR Auton, GV Paolini, RP Mee Journal of computer-aided molecular design 11, 425-445, 1997 | 2203 | 1997 |
| Quantifying the chemical beauty of drugs GR Bickerton, GV Paolini, J Besnard, S Muresan, AL Hopkins Nature chemistry 4 (2), 90-98, 2012 | 1702 | 2012 |
| Global mapping of pharmacological space GV Paolini, RHB Shapland, WP van Hoorn, JS Mason, AL Hopkins Nature biotechnology 24 (7), 805-815, 2006 | 914 | 2006 |
| Genomic-scale prioritization of drug targets: the TDR Targets database F Agüero, B Al-Lazikani, M Aslett, M Berriman, FS Buckner, RK Campbell, ... Nature reviews Drug discovery 7 (11), 900-907, 2008 | 357 | 2008 |
| Cross thermotransport in liquid mixtures by nonequilibrium molecular dynamics GV Paolini, G Ciccotti Physical Review A 35 (12), 5156, 1987 | 76 | 1987 |
| Soret coefficient of isotopic Lennard-Jones mixtures and the Ar-Kr system as determined by equilibrium molecular-dynamics calculations R Vogelsang, C Hoheisel, GV Paolini, G Ciccotti Physical Review A 36 (8), 3964, 1987 | 75 | 1987 |
| Shear-rate dependence of the viscosity of simple fluids by nonequilibrium molecular dynamics JP Ryckaert, A Bellemans, G Ciccotti, GV Paolini Physical review letters 60 (2), 128, 1988 | 71 | 1988 |
| Data structures to vectorize CG algorithms for general sparsity patterns GV Paolini, GRD Brozolo BIT Numerical Mathematics 29 (4), 703-718, 1989 | 58 | 1989 |
| Evaluation of transport coefficients of simple fluids by molecular dynamics: comparison of Green-Kubo and nonequilibrium approaches for shear viscosity JP Ryckaert, A Bellemans, G Ciccotti, GV Paolini Physical Review A 39 (1), 259, 1989 | 53 | 1989 |
| Simulation of site-site soft-core liquid crystal models GV Paolini, G Ciccotti, M Ferrario Molecular Physics 80 (2), 297-312, 1993 | 48 | 1993 |
| Nonlinear thermal response of a Lennard-Jones fluid near the triple point GV Paolini, G Ciccotti, C Massobrio Physical Review A 34 (2), 1355, 1986 | 46 | 1986 |
| Predicting cytotoxicity from heterogeneous data sources with Bayesian learning SR Langdon, J Mulgrew, GV Paolini, WP Van Hoorn Journal of cheminformatics 2, 1-18, 2010 | 39 | 2010 |
| Quantifying the chemical beauty of drugs. Nat Chem 4: 90–98 GR Bickerton, GV Paolini, J Besnard, S Muresan, AL Hopkins, ... | 36 | 2012 |
| Intrinsic frame transport for a model of nematic liquid crystal S Cozzini, LF Rull, G Ciccotti, GV Paolini Physica A: Statistical Mechanics and its Applications 240 (1-2), 173-187, 1997 | 27 | 1997 |
| The thermal conductivity of defective crystals GV Paolini, PJD Lindan, JH Harding The Journal of chemical physics 106 (9), 3681-3687, 1997 | 25 | 1997 |
| Lennard-Jones triple-point conductivity via weak external fields: Additional calculations WG Hoover, G Ciccotti, G Paolini, C Massobrio Physical Review A 32 (6), 3765, 1985 | 23 | 1985 |
| The molecular basis of predicting druggability B Al‐Lazikani, A Gaulton, G Paolini, J Lanfear, J Overington, A Hopkins Bioinformatics‐From Genomes to Therapies, 1315-1334, 2007 | 18 | 2007 |
| How Desirable Are Your IC50s? A Way to Enhance Screening-Based Decision Making GV Paolini, RA Lyons, P Laflin Journal of biomolecular screening 15 (10), 1183-1193, 2010 | 14 | 2010 |
| Generalized van der Waals theory of interfaces in simple fluid mixtures H Greberg, GV Paolini, J Satherley, R Penfold, S Nordholm Journal of colloid and interface science 235 (2), 334-343, 2001 | 13 | 2001 |
| Chemogenomics in Drug Discovery–The Druggable Genome and Target Class Properties AL Hopkins, GV Paolini Elsevier, 2007 | 7 | 2007 |
