Automated docking with protein flexibility in the design of femtomolar "click chemistry" inhibitors of acetylcholinesterase.
Automated docking with protein flexibility in the design of femtomolar "click chemistry" inhibitors of acetylcholinesterase.
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DOI：
10.1021/ci300545a
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发表时间：
2013-04-22
影响因子：
5.6
通讯作者：
Grynszpan F
中科院分区：
文献类型：
--
作者：
Morris GM;Green LG;Radić Z;Taylor P;Sharpless KB;Olson AJ;Grynszpan F
The use of computer-aided structure-based drug design prior to synthesis has proven to be generally valuable in suggesting improved binding analogues of existing ligands. Here we describe the application of the program AutoDock to the design of a focused library that was used in the “click chemistry in-situ” generation of the most potent non-covalent inhibitor of the enzyme acetylcholinesterase (AChE) yet developed (Kd = ~100 fM). AutoDock version 3.0.5 has been widely distributed and successfully used to predict bound conformations of flexible ligands. Here, we also used a version of AutoDock which permits additional conformational flexibility in selected amino acid sidechains of the target protein.
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影响因子：
2.7
作者：
DESAI, MC;THADEIO, PF;WILLIAMS, IH
通讯作者：
WILLIAMS, IH
影响因子：
8
作者：
Harel, M;Kryger, G;Sussman, JL
通讯作者：
Sussman, JL
DOI：
10.1073/pnas.90.19.9031
发表时间：
1993-10-01
影响因子：
11.1
作者：
HAREL, M;SCHALK, I;SUSSMAN, JL
通讯作者：
SUSSMAN, JL
DOI：
10.1073/pnas.95.24.14045
发表时间：
1998-11-24
影响因子：
11.1
作者：
Lavie, A;Ostermann, N;Schlichting, I
通讯作者：
Schlichting, I
DOI：
10.1002/prot.10134
发表时间：
2002-08-01
期刊：
PROTEINS-STRUCTURE FUNCTION AND GENETICS
影响因子：
--
作者：
Legge, GB;Morris, GM;Grynszpan, F
通讯作者：
Grynszpan, F