title: Conformational analysis by intersection: CONAN.
abstract: As high throughput techniques in chemical synthesis and screening improve, more demands are placed on computer assisted design and virtual screening. Many of these computational methods require one or more three-dimensional conformations for molecules, creating a demand for a conformational analysis tool that can rapidly and robustly cover the low-energy conformational spaces of small molecules. A new algorithm of intersection is presented here, which quickly generates (on average <0.5 seconds/stereoisomer) a complete description of the low energy conformational space of a small molecule. The molecule is first decomposed into nonoverlapping nodes N (usually rings) and overlapping paths P with conformations (N and P) generated in an offline process. In a second step the node and path data are combined to form distinct conformers of the molecule. Finally, heuristics are applied after intersection to generate a small representative collection of conformations that span the conformational space. In a study of approximately 97,000 randomly selected molecules from the MDDR, results are presented that explore these conformations and their ability to cover low-energy conformational space.
authors.affiliation: ArQule, 19 Presidential Way, Woburn, MA 01801-5140, USA. asmellie@arqule.com
authors.forename: Andrew
authors.initials: A
authors.lastname: Smellie
authors.forename: Robert
authors.initials: R
authors.lastname: Stanton
authors.forename: Randy
authors.initials: R
authors.lastname: Henne
authors.forename: Steve
authors.initials: S
authors.lastname: Teig