Virtual Screening of Chemical Libraries

In: Computers and Technology

Submitted By fengustc
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Virtual screening of chemical libraries
Brian K. Shoichet
Department of Pharmaceutical Chemistry, University of California, 600 16th Street, San Francisco, California 94143-2240, USA (e-mail:

Virtual screening uses computer-based methods to discover new ligands on the basis of biological structures. Although widely heralded in the 1970s and 1980s, the technique has since struggled to meet its initial promise, and drug discovery remains dominated by empirical screening. Recent successes in predicting new ligands and their receptor-bound structures, and better rates of ligand discovery compared to empirical screening, have re-ignited interest in virtual screening, which is now widely used in drug discovery, albeit on a more limited scale than empirical screening.


he dominant technique for the identification of new lead compounds in drug discovery is the physical screening of large libraries of chemicals against a biological target (high-throughput screening). An alternative approach, known as virtual screening, is to computationally screen large libraries of chemicals for compounds that complement targets of known structure, and experimentally test those that are predicted to bind well. Such receptor-based virtual screening faces several fundamental challenges, including sampling the various conformations of flexible molecules and calculating absolute binding energies in an aqueous environment. Nevertheless, the field has recently had important successes: new ligands have been predicted along with their receptor-bound structures — in several cases with hit rates (ligands discovered per molecules tested) significantly greater than with high-throughput screening. Even with its current limitations, virtual screening accesses a large number of possible new ligands, most of which may then be simply purchased and…...

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