title: How to benchmark methods for structure-based virtual screening of large compound libraries.
abstract: Structure-based virtual screening is a useful computational technique for ligand discovery. To systematically evaluate different docking approaches, it is important to have a consistent benchmarking protocol that is both relevant and unbiased. Here, we describe the designing of a benchmarking data set for docking screen assessment, a standard docking screening process, and the analysis and presentation of the enrichment of annotated ligands among a background decoy database.
authors.affiliation: National Institute of Biological Sciences, Beijing, People Republic of China.
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Christofferson
authors.forename: Niu
authors.initials: N
authors.lastname: Huang
mesh_terms: D001331:Automation; D019992:Databases as Topic; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D004364:Pharmaceutical Preparations / Q000032:analysis* / Q000737:chemistry*; D011506:Proteins / Q000378:metabolism; D012372:ROC Curve; D014584:User-Computer Interface
chemical_list: D004364:Pharmaceutical Preparations; D011506:Proteins