Title :
De novo design of ligands /spl lsqb/automated drug design/spl rsqb/
Author :
Ho, Chris M W ; Marshall, Garland R.
Author_Institution :
Center for Molecular Design, Washington Univ., St. Louis, MO, USA
Abstract :
We have developed an integrated, rational drug-design system consisting of four programs: CAVITY, FOUNDATION, DBMAKER, and SPLICE. The first two programs are utilized to characterize the active site and retrieve complementary molecular fragments. Databases containing 3D structures for searching can be generated using the program DBMAKER along with CONCORD. Finally, the program SPLICE is used to edit and assemble recovered components into complete ligands. To illustrate the approach, novel ligands designed to complement the NADPH-binding site of DHFR were produced.<>
Keywords :
chemical structure; chemistry computing; database management systems; factographic databases; medical computing; 3D structures; CAVITY; DBMAKER; DHFR; FOUNDATION; NADPH-binding site; SPLICE; active site; complementary molecular fragments; de novo design; rational drug-design system; recovered components;
Conference_Titel :
System Sciences, 1994. Proceedings of the Twenty-Seventh Hawaii International Conference on
Conference_Location :
Wailea, HI, USA
Print_ISBN :
0-8186-5090-7
DOI :
10.1109/HICSS.1994.323575
