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A hybrid cuckoo search and differential evolution approach to protein–ligand docking
Lin H.; Siu S.W.I.
2018-10-15
Source PublicationInternational Journal of Molecular Sciences
ISSN14220067 16616596
Volume19Issue:10
AbstractProtein–ligand docking is a molecular modeling technique that is used to predict the conformation of a small molecular ligand at the binding pocket of a protein receptor. There are many protein–ligand docking tools, among which AutoDock Vina is the most popular open-source docking software. In recent years, there have been numerous attempts to optimize the search process in AutoDock Vina by means of heuristic optimization methods, such as genetic and particle swarm optimization algorithms. This study, for the first time, explores the use of cuckoo search (CS) to solve the protein–ligand docking problem. The result of this study is CuckooVina, an enhanced conformational search algorithm that hybridizes cuckoo search with differential evolution (DE). Extensive tests using two benchmark datasets, PDBbind 2012 and Astex Diverse set, show that CuckooVina improves the docking performances in terms of RMSD, binding affinity, and success rate compared to Vina though it requires about 9–15% more time to complete a run than Vina. CuckooVina predicts more accurate docking poses with higher binding affinities than PSOVina with similar success rates. CuckooVina’s slower convergence but higher accuracy suggest that it is better able to escape from local energy minima and improves the problem of premature convergence. As a summary, our results assure that the hybrid CS–DE process to continuously generate diverse solutions is a good strategy to maintain the proper balance between global and local exploitation required for the ligand conformational search.
KeywordAutodock vina Conformational search Cuckoo search CuckooVina Differential evolution Metaheuristic Optimization PSOvina Structure-based drug design
DOI10.3390/ijms19103181
URLView the original
Language英語
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Cited Times [WOS]:1   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
AffiliationUniversidade de Macau
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GB/T 7714
Lin H.,Siu S.W.I.. A hybrid cuckoo search and differential evolution approach to protein–ligand docking[J]. International Journal of Molecular Sciences,2018,19(10).
APA Lin H.,&Siu S.W.I..(2018).A hybrid cuckoo search and differential evolution approach to protein–ligand docking.International Journal of Molecular Sciences,19(10).
MLA Lin H.,et al."A hybrid cuckoo search and differential evolution approach to protein–ligand docking".International Journal of Molecular Sciences 19.10(2018).
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