Novel treatment of conformational flexibility using interval analysis

Authors
Szabo, Z Vargyas, M Johnson, AP
Citation
Z. Szabo et al., Novel treatment of conformational flexibility using interval analysis, J CHEM INF, 40(2), 2000, pp. 339-346
Citations number
28
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN journal
00952338 → ACNP
Volume
40
Issue
2
Year of publication
2000
Pages
339 - 346
Database
ISI
SICI code
0095-2338(200003/04)40:2<339:NTOCFU>2.0.ZU;2-0
Abstract
A revolutionary new flexible conformational search technique is presented t ogether with its application to geometrical docking. The algorithm is guara nteed to find all (even an infinite number of) solutions in a continuous ma nner. Examples are given using 2-(4'-amidinophenyl)pyruvate (APPA) docked t o trypsin. Other potential applications are briefly discussed.