Bioinformatics and Drug Discovery

Volume 910 of the series Methods in Molecular Biology pp 125-143


Compound Collection Preparation for Virtual Screening

  • Cristian G. BologaAffiliated withDepartment of Biochemistry and Molecular Biology, University of New Mexico School of Medicine
  • , Tudor I. OpreaAffiliated withDepartment of Internal Medicine, Translational Informatics Division, University of New Mexico Email author 

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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.

Key words

Cheminformatics Drug discovery Online services Property filtering Unwanted structures Virtual screening