Automated docking of peptides and proteins by using a genetic algorithm   combined with a tabu search

doi:10.1093/protein/12.8.639

CORC > 北京大学 > 化学与分子工程学院

	Automated docking of peptides and proteins by using a genetic algorithm combined with a tabu search
	Hou, TJ ; Wang, JM ; Chen, LR ; Xu, XJ
刊名	protein engineering
	1999
关键词	automated docking genetic algorithm molecular recognition tabu search NUCLEIC-ACIDS FORCE-FIELD COMPLEMENTARITY
DOI	10.1093/protein/12.8.639
英文摘要	A genetic algorithm (GA) combined with a tabu search (TA) has been applied as a minimization method to rake the appropriate associated sites for some biomolecular systems. In our docking procedure, surface complementarity and energetic complementarity of a ligand with its receptor have been considered separately in a two-stage docking method. The first stage was to find a set of potential associated sites mainly based on surface complementarity using a genetic algorithm combined with a tabu search. This step corresponds with the process of finding the potential binding sites where pharmacophores will bind. In the second stage, several hundreds of GA minimization steps were performed for each associated site derived from the first stage mainly based on the energetic complementarity. After calculations for both of the two stages, we can offer several solutions of associated sites for every complex. In this paper, seven biomolecular systems, including five bound complexes and two unbound complexes, were chosen from the Protein Data Bank (PDB) to test our method. The calculated results were very encouraging-the hybrid minimization algorithm successfully reaches the correct solutions near the best binded modes for these protein complexes. The docking results not only predict the bound complexes very well, but also get a relatively accurate complexed conformation for unbound systems. For the five bound complexes, the results show that surface complementarity is enough to find the precise binding modes, the top solution from the tabu list generally corresponds to the correct binding mode. For the two unbound complexes, due to the conformational changes upon binding, it seems more difficult to get their correct binding conformations, The predicted results show that the correct binding mode also corresponds to a relatively large surface complementarity score. In these two test cases, the correct solution can be found in the top several solutions from the tabu list. For unbound complexes, the interaction energy from energetic complementarity is very important, it can be used to filter these solutions from the surface complementarity. After the evaluation of the energetic complementarity, the conformations and orientations close to the crystallographically determined structures are resolved. In most cases, the smallest root mean square distance (r.m.s.d.) from the GA combined with TA solutions is in a relatively small region. Our program of automatic docking is really a universal one among the procedures used for the theoretical study of molecular recognition.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000082711500003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; SCI(E); PubMed; 55; ARTICLE; 8; 639-647; 12
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/347924]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Hou, TJ,Wang, JM,Chen, LR,et al. Automated docking of peptides and proteins by using a genetic algorithm combined with a tabu search[J]. protein engineering,1999.
APA	Hou, TJ,Wang, JM,Chen, LR,&Xu, XJ.(1999).Automated docking of peptides and proteins by using a genetic algorithm combined with a tabu search.protein engineering.
MLA	Hou, TJ,et al."Automated docking of peptides and proteins by using a genetic algorithm combined with a tabu search".protein engineering (1999).