title: A novel shape-feature based approach to virtual library screening.
abstract: The shape of and the chemical features of a ligand are both critical for biological activity. This paper presents a strategy that uses these descriptors to build a computational model for virtual screening of bioactive compounds. Molecules are represented in a binary shape-feature descriptor space as bit-strings, and their relative activities are used to identify the subset of the bit-string that is most relevant to bioactivity. This subset is used to score virtual libraries. We describe the computational details of the method and present an example validation experiment on thrombin inhibitors.
authors.affiliation: Deltagen Research Labs, 740 Bay Road, Redwood City, California 94063-2469, USA. sputta@combichem.com
authors.forename: Santosh
authors.initials: S
authors.lastname: Putta
authors.forename: Christian
authors.initials: C
authors.lastname: Lemmen
authors.forename: Paul
authors.initials: P
authors.lastname: Beroza
authors.forename: Jonathan
authors.initials: J
authors.lastname: Greene
mesh_terms: D003198:Computer Simulation; D004353:Drug Evaluation, Preclinical / Q000706:statistics & numerical data*; D008024:Ligands; D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D014584:User-Computer Interface
chemical_list: D008024:Ligands