title: A 3D-QSAR-driven approach to binding mode and affinity prediction.
abstract: A method for predicting the binding mode of a series of ligands is proposed. The procedure relies on three-dimensional quantitative structure-activity relationships (3D-QSAR) and does not require structural knowledge of the binding site. Candidate alignments are automatically built and ranked according to a consensus scoring function. 3D-QSAR analysis based on the selected binding mode enables affinity prediction of new drug candidates having less than 10 rotatable bonds.
authors.affiliation: Department of Drug Science and Technology, University of Turin , Via Pietro Giuria 9, 10125 Torino, Italy. paolo.tosco@unito.it
authors.forename: Paolo
authors.initials: P
authors.lastname: Tosco
authors.forename: Thomas
authors.initials: T
authors.lastname: Balle
mesh_terms: D001665:Binding Sites; D008024:Ligands; D008722:Methods; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D008024:Ligands; D004364:Pharmaceutical Preparations