title: The impact of in silico screening in the discovery of novel and safer drug candidates.
abstract: Drug discovery is a multidisciplinary and multivariate optimization endeavor. As such, in silico screening tools have gained considerable importance to archive, analyze and exploit the vast and ever-increasing amount of experimental data generated throughout the process. The current review will focus on the computer-aided prediction of the numerous properties that need to be controlled during the discovery of a preliminary hit and its promotion to a viable clinical candidate. It does not pretend to the almost impossible task of an exhaustive report but will highlight a few key points that need to be collectively addressed both by chemists and biologists to fuel the drug discovery pipeline with innovative and safe drug candidates.
authors.affiliation: Laboratoire d'Innovation Thérapeutique, UMR 7200 CNRS-Université de Strasbourg, 74 route du Rhin, 67400 Illkirch, France. Electronic address: rognan@unistra.fr.
authors.forename: Didier
authors.initials: D
authors.lastname: Rognan
mesh_terms: D003198:Computer Simulation; D055808:Drug Discovery; D057166:High-Throughput Screening Assays; D006801:Humans; D010599:Pharmacokinetics; D002620:Pharmacological and Toxicological Phenomena
keywords: Hit; Pharmacokinetics; Profile; Safety; Screening; Target