Virtual screening is an established technique that has successfully been deployed in the identification of novel biologically active molecules. Whether for ligand-based or for structure-based virtual screening, a chemical collection needs to be properly processed prior to in silico evaluation. Here we describe our step-by-step procedure for handling large collections of compounds prior to virtual screening. © 2012 Springer Science+Business Media New York.
CITATION STYLE
Bologa, C. G., & Oprea, T. I. (2012). Compound collection preparation for virtual screening. Methods in Molecular Biology, 910, 125–143. https://doi.org/10.1007/978-1-61779-965-5_7
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