Fully flexible low-mode docking:: Application to induced fit in HIV integrase

被引:88
作者
Keserû, GM
Kolossváry, I
机构
[1] Gedeon Richter Chem Works Ltd, Comp Assisted Drug Discovery, H-1475 Budapest, Hungary
[2] Novartis Inst Biomed Res, Summit, NJ 07901 USA
关键词
D O I
10.1021/ja0160086
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:12708 / 12709
页数:2
相关论文
共 19 条
[1]   Developing a dynamic pharmacophore model for HIV-1 integrase [J].
Carlson, HA ;
Masukawa, KM ;
Rubins, K ;
Bushman, FD ;
Jorgensen, WL ;
Lins, RD ;
Briggs, JM ;
McCammon, JA .
JOURNAL OF MEDICINAL CHEMISTRY, 2000, 43 (11) :2100-2114
[2]   Identification of HIV-1 integrase inhibitors via three-dimensional database searching using ASV and HIV-1 integrases as targets [J].
Chen, IJ ;
Neamati, N ;
Nicklaus, MC ;
Orr, A ;
Anderson, L ;
Barchi, JJ ;
Kelley, JA ;
Pommier, Y ;
MacKerell, AD .
BIOORGANIC & MEDICINAL CHEMISTRY, 2000, 8 (10) :2385-2398
[3]   Structure of the HIV-1 integrase catalytic domain complexed with an inhibitor: A platform for antiviral drug design [J].
Goldgur, Y ;
Craigie, R ;
Cohen, GH ;
Fujiwara, T ;
Yoshinaga, T ;
Fujishita, T ;
Sugimoto, H ;
Endo, T ;
Murai, H ;
Davies, DR .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1999, 96 (23) :13040-13043
[4]   The mobility of an HIV-1 integrase active site loop is correlated with catalytic activity [J].
Greenwald, J ;
Le, V ;
Butler, SL ;
Bushman, FD ;
Choe, S .
BIOCHEMISTRY, 1999, 38 (28) :8892-8898
[5]   Inhibitors of strand transfer that prevent integration and inhibit HIV-1 replication in cells [J].
Hazuda, DJ ;
Felock, P ;
Witmer, M ;
Wolfe, A ;
Stillmock, K ;
Grobler, JA ;
Espeseth, A ;
Gabryelski, L ;
Schleif, W ;
Blau, C ;
Miller, MD .
SCIENCE, 2000, 287 (5453) :646-650
[6]  
Keseru G.M., 1999, Molecular Mechanics Conformational Analysis in Drug Design
[7]  
Kolossaváry I, 1999, J COMPUT CHEM, V20, P1671, DOI 10.1002/(SICI)1096-987X(19991130)20:15<1671::AID-JCC7>3.0.CO
[8]  
2-Y
[9]  
Kolossváry I, 2001, J COMPUT CHEM, V22, P21, DOI 10.1002/1096-987X(20010115)22:1<21::AID-JCC3>3.0.CO
[10]  
2-I