title: Structure-based computational analysis of protein binding sites for function and druggability prediction.
abstract: Protein binding sites are the places where molecular interactions occur. Thus, the analysis of protein binding sites is of crucial importance to understand the biological processes proteins are involved in. Herein, we focus on the computational analysis of protein binding sites and present structure-based methods that enable function prediction for orphan proteins and prediction of target druggability. We present the general ideas behind these methods, with a special emphasis on the scopes and limitations of these methods and their validation. Additionally, we present some successful applications of computational binding site analysis to emphasize the practical importance of these methods for biotechnology/bioeconomy and drug discovery.
authors.affiliation: Department of Mathematics and Natural Sciences, Institute of Pharmaceutical and Medicinal Chemistry, Heinrich-Heine University Düsseldorf, Germany.
authors.forename: Britta
authors.initials: B
authors.lastname: Nisius
authors.forename: Fan
authors.initials: F
authors.lastname: Sha
authors.forename: Holger
authors.initials: H
authors.lastname: Gohlke
mesh_terms: D001665:Binding Sites; D019295:Computational Biology / Q000379:methods*; D055808:Drug Discovery / Q000379:methods*; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism*; D013329:Structure-Activity Relationship
chemical_list: D011506:Proteins