title: Compound collection preparation for virtual screening.
abstract: 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.
authors: Department of Biochemistry and Molecular Biology, University of New Mexico School of Medicine, Albuquerque, NM, USA.
authors: Cristian G
authors: CG
authors: Bologa
authors: Tudor I
authors: TI
authors: Oprea
mesh_terms: D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008024:Ligands; D015394:Molecular Structure; D011960:Receptors, Estrogen / Q000819:agonists / Q000037:antagonists & inhibitors; D044042:Receptors, Formyl Peptide / Q000037:antagonists & inhibitors; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands; D011960:Receptors, Estrogen; D044042:Receptors, Formyl Peptide