Original articles in indexed journals - Integrative Biomedical Informatics - PharmacoInformatics

Nicolotti O, Pellegrini ML, Carrieri A, Altomare C, Centeno NB, Sanz F, Carotti A. Neuronal nicotinic receptor agonists: a multi-approach development of the pharmacophore. J Comput Aid Mol Des 2001; 15: 859-72.

2001

Original articles in indexed journals - PharmacoInformatics

Cuevas C, Pastor M, Pérez C, Gago F. Comparative Binding Energy (COMBINE) Analysis of Human Neutrophil Elastase Inhibition by Pyridone-containing Trifluoromethylketone. Comb Chem High T Scr 2001; 4: 627-42.

2001

Original articles in indexed journals - PharmacoInformatics

Cavalli A, Dezi C, Folkers G, Scapozza L, Recanatini M. Three-dimensional model of the cyclin-dependent kinase 1 (CDK1): Ab initio active site parameters for molecular dynamics studies of CDKS. Proteins 2001; 45 (4): 478–485.

2001

Original articles in indexed journals - Integrative Biomedical Informatics - PharmacoInformatics

Lozano JJ, Pastor M, Cruciani G, Gaedt K, Centeno NB, Gago F, Sanz F. 3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies on a series of CYP1A2 ligands. J Comput Aid Mol Des 2000; 14: 341-53.

2000

Book chapters - Integrative Biomedical Informatics - PharmacoInformatics

López de Briñas E, Lozano JJ, Centeno NB, Segura J, González-Merino ML, de la Torre R, Sanz F. Pharmacophore development for the interaction of cytochrome P450 1A2 with its substrates and inhibitors. En: Gundertofte K, Jørgensen FS, eds. Molecular Modeling and Prediction of Bioactivity. In Proceedings of the Twelfth European Symposium on Quantitative Structure Activity Relationships. New York: Kluwer Academic/Plenum Publishers, 2000: 141-6.

2000

Book chapters - Integrative Biomedical Informatics - PharmacoInformatics

Lozano JJ, Pastor M, Gago F, Cruciani G, Centeno NB, Sanz F. 3D QSAR on mutagenic heterocyclic amines that are substates of cytochrome P450 1A2. En: Gundertofte K, Jørgensen FS, eds. Molecular Modeling and Prediction of Bioactivity. New York: Kluwer Academic/Plenum Publishers, 2000: p. 321-2.

2000

Original articles in indexed journals - PharmacoInformatics

Pastor M, Cruciani G, Haaksma EEJ, Fox T, Kastenholz MA. GRID/CPCA: A new computational tool to design selective ligands. J Med Chem 2000; 43: 3033-44.

2000

Original articles in indexed journals - PharmacoInformatics

Pastor M, Cruciani G, McLay I, Pickett S, Clementi S. Grid Independent Descriptors (GRIND). A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors. J Med Chem 2000; 43: 3233-43

2000

Original articles in indexed journals - PharmacoInformatics

Cruciani G, Pastor M, Guba W. VolSurf: a new tool for the pharmacokinetic optimization of lead compounds. Eur J Pharm Sci 2000; 11 (2): S29-39.

2000

Original articles in indexed journals - PharmacoInformatics

Pérez C, Pastor M, Ortiz AR, Gago F. Comparative Binding Energy (COMBINE) Analysis of HIV-1 Protease Inhibitors: Incorporation of Solvent Effects and Validation as a Powerful Tool in Receptor-Based Drug Design. J Med Chem 1998; 41: 836-52.

1998