Compound Collection Preparation for Virtual Screening
Cristian Bologa, Tudor Ionel Oprea · Methods in molecular biology · 2012
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.