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Original articles in indexed journals - PharmacoInformatics

Brea J, Rodrigo J, Carrieri A, Sanz F, Cadavid MI, Enguix MJ, Villazón M, Mengod G, Caro Y, Masaguer CF, Raviña E, Centeno NB, Carotti A, Loza MI. New Serotonin 5-HT2A, 5-HT2B and 5-HT2C Receptor Antagonists: Synthesis, Pharmacology, 3D-QSAR and Molecular Modeling of (Aminoalkyl)benzo and Heterocycloalkanones. J Med Chem 2002; 45: 54-71.

2002

Original articles in indexed journals - PharmacoInformatics

Benedetti P, Mannhold R, Cruciani G, Pastor M. GBR Compounds and Mepyramines as Cocaine Abuse Therapeutics: Chemometric Studies on Selectivity Using Grid Independent Descriptors (GRIND). J Med Chem 2002; 45: 1577-84.

2002

Original articles in indexed journals - PharmacoInformatics

Cruciani G, Pastor M, Mannhold R. Suitability of molecular descriptors for database mining. A comparative analysis. J Med Chem 2002; 45: 2685-94.

2002

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



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