Virtual screening: a real screening complement to high-throughput screening.
Virtual screening is being routinely used as an integral part of today's hit-identification strategies for, on one hand, prioritizing large corporate screening collections and, on the other hand, to extend the scope of screening to external databases. A brief description of the essential elements required for virtual screening and an application example to the identification of agonist hits for the oestrogen receptor subtype ER alpha are presented.
Mestres
J
J
Computational Medicinal Chemistry, Organon Laboratories Ltd., Newhouse, Lanarkshire ML1 5SH, UK. j.mestres@organon.nhe.akzonobel.nl
D004353:Drug Evaluation, Preclinical / Q000379:methods*; D004345:Drug Industry / Q000379:methods* / Q000639:trends; D015203:Reproducibility of Results; D014584:User-Computer Interface