Structure-based virtual screening (SBVS) is a computational approach used in the early-stage drug discovery campaign to search a chemical compound library for novel bioactive molecules against a certain drug target. It utilizes the three-dimensional (3D) structure of the biological target, obtained from X-ray, NMR, or computational modeling, to dock a collection of chemical compounds into the binding site and select a subset of these compounds based on the predicted binding scores for further biological evaluation. In the present work, we illustrate the basic process of conducting a SBVS with examples using freely accessible tools and resources.
CITATION STYLE
Li, Q., & Shah, S. (2017). Structure-based virtual screening. In Methods in Molecular Biology (Vol. 1558, pp. 111–124). Humana Press Inc. https://doi.org/10.1007/978-1-4939-6783-4_5
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