Chemical feature-based pharmacophores and virtual library screening for discovery of new leads.
During the past years, efforts in the pharmaceutical industry have focused on optimizing the early phase hit-to-lead development of the drug discovery process. In silico-based high-throughput screening (HTS) approaches emerged, with a number of issues arising, such as the need for efficient search algorithms, library design, diversity, drug- and/or lead-likeness. These problems were addressed in numerous publications. This review focuses on the generation and use of virtual compound libraries, and on studies in which chemical feature-based pharmacophore models are used in combination with in silico screening. These procedures are generally used to obtain hits (or leads) that are more likely to give successful clinical candidates.
Langer
Thierry
T
Leopold-Franzens University of Innsbruck, Institute of Pharmacy, Computer Aided Molecular Design Group, Innrain 52, A-6020 Innsbruck, Austria. Thierry.Langer@uibk.ac.at
Krovat
Eva Maria
EM
D020650:Combinatorial Chemistry Techniques / Q000379:methods* / Q000639:trends; D019295:Computational Biology / Q000639:trends; D016208:Databases, Factual / Q000639:trends; D015195:Drug Design; D013678:Technology, Pharmaceutical / Q000379:methods* / Q000639:trends