Gaia Paolini
Gaia Paolini
IT Consultant
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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 (5), 425-445, 1997
Global mapping of pharmacological space
GV Paolini, RHB Shapland, WP van Hoorn, JS Mason, AL Hopkins
Nature biotechnology 24 (7), 805-815, 2006
Quantifying the chemical beauty of drugs
GR Bickerton, GV Paolini, J Besnard, AL Hopkins
Nature Chemistry 4 (2), 90-98, 2012
Genomic-scale prioritization of drug targets: the TDR Targets database
F AgŁero, B Al-Lazikani, M Aslett, M Berriman, FS Buckner, RK Campbell, ...
Nature reviews Drug discovery 7 (11), 900-907, 2008
Cross thermotransport in liquid mixtures by nonequilibrium molecular dynamics
GV Paolini, G Ciccotti
Physical Review A 35 (12), 5156, 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
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
Data structures to vectorize CG algorithms for general sparsity patterns
GV Paolini, GRD Brozolo
BIT Numerical Mathematics 29 (4), 703-718, 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
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
Simulation of site-site soft-core liquid crystal models
GV Paolini, G Ciccotti, M Ferrario
Molecular Physics 80 (2), 297-312, 1993
Predicting cytotoxicity from heterogeneous data sources with Bayesian learning
SR Langdon, J Mulgrew, GV Paolini, WP van Hoorn
Journal of cheminformatics 2 (1), 1-18, 2010
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
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
The thermal conductivity of defective crystals
GV Paolini, PJD Lindan, JH Harding
Journal of Chemical Physics 106 (9), 3681-3687, 1997
The molecular basis of predicting druggability
B Al-Lazikani, A Gaulton, G Paolini, J Lanfear, J Overington, A Hopkins
Chemical Biology, Wiley 147, 2007
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
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
An interactive graphic tool to plot the structure of large sparse matrices
GV Paolini, P Santangelo
IBM journal of research and development 35 (1.2), 231-237, 1991
Chemogenomics in Drug Discovery – The Druggable Genome and Target Class Properties
AL Hopkins, GV Paolini
Comprehensive Medicinal Chemistry II 4, 421-433, 2007
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