title: Ligand-based approaches to in silico pharmacology.
abstract: The development of computational methods that can estimate the various pharmacodynamic and pharmacokinetic parameters that characterise the interaction of drugs with biological systems has been a highly pursued objective over the last 50 years. Among all, methods based on ligand information have emerged as simple, yet highly efficient, approaches to in silico pharmacology. With the recent impact on the identification of new targets for known drugs, they are again the focus of attention in chemical biology and drug discovery.
authors.affiliation: Chemotargets SL and Chemogenomics Laboratory, Research Unit on Biomedical Informatics, Institut Municipal d'Investigació Mèdica and Universitat Pompeu Fabra, Barcelona, Catalonia, Spain.
authors.forename: David
authors.initials: D
authors.lastname: Vidal
authors.forename: Ricard
authors.initials: R
authors.lastname: Garcia-Serna
authors.forename: Jordi
authors.initials: J
authors.lastname: Mestres
mesh_terms: D003198:Computer Simulation; D055808:Drug Discovery; D004347:Drug Interactions; D008024:Ligands; D010599:Pharmacokinetics; D010600:Pharmacology / Q000379:methods* / Q000639:trends
chemical_list: D008024:Ligands