Gaia Paolini
Gaia Paolini
IT Consultant
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TitoloCitata daAnno
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, 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 Agero, B Al-Lazikani, M Aslett, M Berriman, FS Buckner, RK Campbell, ...
Nature reviews Drug discovery 7 (11), 900, 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), 11, 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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