Manuel Pastor
Manuel Pastor
Head of Pharmacoinformatics laboratory, University Pompeu Fabra
Verified email at upf.edu - Homepage
TitleCited byYear
GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors
M Pastor, G Cruciani, I McLay, S Pickett, S Clementi
Journal of medicinal chemistry 43 (17), 3233-3243, 2000
5182000
VolSurf: a new tool for the pharmacokinetic optimization of lead compounds
G Cruciani, M Pastor, W Guba
European Journal of Pharmaceutical Sciences 11, S29-S39, 2000
4272000
GRID/CPCA: a new computational tool to design selective ligands
MA Kastenholz, M Pastor, G Cruciani, EEJ Haaksma, T Fox
Journal of medicinal chemistry 43 (16), 3033-3044, 2000
2022000
Smart region definition: A new way to improve the predictive ability and interpretability of three-dimensional quantitative structure− activity relationships
M Pastor, G Cruciani, S Clementi
Journal of medicinal chemistry 40 (10), 1455-1464, 1997
1631997
Comparative binding energy analysis of HIV-1 protease inhibitors: incorporation of solvent effects and validation as a powerful tool in receptor-based drug design
C Pérez, M Pastor, AR Ortiz, F Gago
Journal of medicinal chemistry 41 (6), 836-852, 1998
1421998
A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure− activity relationship analysis
M Pastor, G Cruciani, KA Watson
Journal of medicinal chemistry 40 (25), 4089-4102, 1997
1021997
3D-QSAR methods on the basis of ligand–receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands
JJ Lozano, M Pastor, G Cruciani, K Gaedt, NB Centeno, F Gago, F Sanz
Journal of computer-aided molecular design 14 (4), 341-353, 2000
912000
A multiscale simulation system for the prediction of drug-induced cardiotoxicity
C Obiol-Pardo, J Gomis-Tena, F Sanz, J Saiz, M Pastor
Journal of chemical information and modeling 51 (2), 483-492, 2011
902011
Induced effects of sodium ions on dopaminergic G-protein coupled receptors
J Selent, F Sanz, M Pastor, G De Fabritiis
PLoS computational biology 6 (8), e1000884, 2010
882010
Anchor− grind: Filling the gap between standard 3d qsar and the grid-independent descriptors
F Fontaine, M Pastor, I Zamora, F Sanz
Journal of medicinal chemistry 48 (7), 2687-2694, 2005
882005
Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in molecular interaction fields
Á Durán, GC Martínez, M Pastor
Journal of chemical information and modeling 48 (9), 1813-1823, 2008
832008
Incorporating molecular shape into the alignment-free grid-independent descriptors
F Fontaine, M Pastor, F Sanz
Journal of medicinal chemistry 47 (11), 2805-2815, 2004
812004
Surface descriptors for protein− ligand affinity prediction
I Zamora, T Oprea, G Cruciani, M Pastor, AL Ungell
Journal of medicinal chemistry 46 (1), 25-33, 2003
692003
Reliability of comparative molecular field analysis models: effects of data scaling and variable selection using a set of human synovial fluid phospholipase A2 inhibitors
AR Ortiz, M Pastor, A Palomer, G Cruciani, F Gago, RC Wade
Journal of medicinal chemistry 40 (7), 1136-1148, 1997
691997
Azino-Fused Benzimidazolium Salts as DNA Intercalating Agents. 2.
J Pastor, JG Siro, JL García-Navío, JJ Vaquero, J Alvarez-Builla, F Gago, ...
The Journal of Organic Chemistry 62 (16), 5476-5483, 1997
641997
A novel strategy for improving ligand selectivity in receptor-based drug design
M Pastor, G Cruciani
Journal of medicinal chemistry 38 (23), 4637-4647, 1995
601995
Membrane omega-3 fatty acids modulate the oligomerisation kinetics of adenosine A2A and dopamine D2 receptors
R Guixà-González, M Javanainen, M Gómez-Soler, B Cordobilla, ...
Scientific reports 6, 19839, 2016
562016
Suitability of molecular descriptors for database mining. A comparative analysis
G Cruciani, M Pastor, R Mannhold
Journal of medicinal chemistry 45 (13), 2685-2694, 2002
562002
Multi‐Receptor Binding Profile of Clozapine and Olanzapine: A Structural Study Based on the New β2 Adrenergic Receptor Template
J Selent, L López, F Sanz, M Pastor
ChemMedChem: Chemistry Enabling Drug Discovery 3 (8), 1194-1198, 2008
542008
Inroads to predict in vivo toxicology—an introduction to the eTOX project
K Briggs, M Cases, DJ Heard, M Pastor, F Pognan, F Sanz, CH Schwab, ...
International journal of molecular sciences 13 (3), 3820-3846, 2012
512012
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Articles 1–20