Dock odysseys. I. The creation of 3-D searchable small molecule databases with consideration of molecular chirality


Zengjian Hu and William M. Southerland. Department of Biochemistry and Molecular Biology, Howard University College of Medicine and the Howard University Drug Discovery Unit, 520 West Street, Northwest, Room 324, Washington, DC 20059
High-throughput docking (HTD) is an important source of new leads in the drug discovery process. The quality of HTD generated lead compounds are limited by the chemical database used to generate the candidate molecules. In addition to structural diversity, molecular chirality should be considered when creating a 3D searchable chemical database. The consideration of molecular chirality is an intuitive and simple, but valuable, approach to improving the quality of chemical databases as well as HTD, since molecular chirality has a major influence on the pharmacological, pharmacokinetic, and toxicological actions of therapeutic agents. As far as we know, although there is rapid growth of public, commercial, and proprietary small-molecule databases available for HTD, there are no published reports on the investigation and creation of chiral chemical databases until now. In this reports, we present for the first time the creation of 3D searchable small molecule databases with the consideration of molecular chirality (*This work is supported by grant RCMI-NIH 2G12RR03048).


8:00 PM-10:00 PM, Monday, August 23, 2004 Pennsylvania Convention Center -- Hall D, Sci-Mix

Division of Chemical Information

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004