TY - GEN
T1 - De novo design of ligands
AU - Ho, Chris M.W.
AU - Marshall, Garland R.
N1 - Copyright:
Copyright 2004 Elsevier B.V., All rights reserved.
PY - 1995
Y1 - 1995
N2 - 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 our approach, novel ligands designed to complement the NADPH-binding site of DHFR were produced.
AB - 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 our approach, novel ligands designed to complement the NADPH-binding site of DHFR were produced.
UR - http://www.scopus.com/inward/record.url?scp=0028923997&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:0028923997
SN - 0818650907
T3 - Proceedings of the Hawaii International Conference on System Sciences
SP - 213
EP - 222
BT - Proceedings of the Hawaii International Conference on System Sciences
A2 - Nunamaker, Jay F.
A2 - Sprague, Ralph H.Jr.
PB - Publ by IEEE
T2 - Proceedings of the 27th Hawaii International Conference on System Sciences (HICSS-27). Part 4 (of 5)
Y2 - 4 January 1994 through 7 January 1994
ER -