Automated docking of highly flexible ligands by genetic algorithms: A critical assessment
Automated docking of highly flexible ligands by genetic algorithms: A critical assessment
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DOI：
10.1002/jcc.10384
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发表时间：
2004-02-01
影响因子：
3
通讯作者：
Caflisch, A
中科院分区：
文献类型：
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作者：
Cecchini, M;Kolb, P;Caflisch, A
一种基于片段的柔性配体对接方法的改进版本SEED-FFLD在人类免疫缺陷病毒1型蛋白酶、人α -凝血酶和雌激素受体β抑制剂上进行了测试。对接结果表明，如果结合时共价几何结构中的应变不大，则可以正确地再现具有10个以上可旋转键的抑制剂的结合模式。提出了遗传算法在多次运行中向唯一绑定模式的高度收敛是成功对接的必要条件。(C) 2003 Wiley期刊有限公司
An improved version of the fragment-based flexible ligand docking approach SEED-FFLD is tested on inhibitors of human immunodeficiency virus type 1 protease, human alpha-thrombin and the estrogen receptor beta. The docking results indicate that it is possible to correctly reproduce the binding mode of inhibitors with more than ten rotatable bonds if the strain in their covalent geometry upon binding is not large. A high degree of convergence towards a unique binding mode in multiple runs of the genetic algorithm is proposed as a necessary condition for successful docking. (C) 2003 Wiley Periodicals, Inc.