Virtual screening and fast automated docking methods.
Recent advances in high-throughput protein structure determination and in computational chemistry have refocused attention on virtual screening and fast automated docking methods. This review provides a brief introduction to the basic ideas and outlines computational tools currently used. We also provide several examples of where virtual screening has proved successful, highlighting the usefulness of the approach.
Schneider
Gisbert
G
F. Hoffmann-La Roche, Pharmaceuticals Division, CH-4070 Basel, Switzerland. gisbert.schneider@roche.com
Böhm
Hans-Joachim
HJ
D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D004791:Enzyme Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D006801:Humans; D008968:Molecular Conformation; D059005:Topoisomerase II Inhibitors
D004791:Enzyme Inhibitors; D059005:Topoisomerase II Inhibitors