Drug Designing: Open Access
Open Access

Screen 3D: A ligand-based 3D similarity search without conformational sampling

International Conference and Exhibition on Computer Aided Drug Design & QSAR

October 29-31, 2012 DoubleTree by Hilton Chicago-North Shore, USA

Wei Deng (David) and Adrian Kalaszi

Scientific Tracks Abstracts: Drug Design

Abstract :

A novel virtual screening method, without the need for sampling the conformational space, is introduced in this presentation. Two approaches are included in this method. The first algorithm is based on flexible alignment of molecular shapes. The shapes are colored by chemical or pharmacophore properties, while all rotatable bonds are allowed to turn during the overlay process. The second approach is based on descriptors of conformational flexibility. The 3D descriptor is generated from intra- molecular distances. Both approaches treat the conformational space in a continuous manner to avoid missing the optimal conformation. Therefore, a pre-screening conformation sampling is not needed. Both approaches have been tested for their speed and efficiency on libraries with decoys, and the result is compared to other similarity based methods.

Biography :

Wei Deng (David) graduated from Peking University in China in 1999 with a bachelor degree in Chemistry. He then came to the US to study and received his Ph.D in Computational Chemistry from Rensselaer Polytechnic Institute in 2004. He did post-doctoral work at Yale University and University of Washington. In 2009 he joined the Cheminformatics group at Roche in Nutley, NJ. His research was focused on chemical patent analysis. In 2011, he joined ChemAxon as an Application Scientist based in the US.