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Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening
Tai, Hio Kuan1; Jusoh, Siti Azma2; Siu, Shirley W. I.1
2018-12-14
Source PublicationJOURNAL OF CHEMINFORMATICS
ISSN1758-2946
Volume10
AbstractBackgroundProtein-ligand docking programs are routinely used in structure-based drug design to find the optimal binding pose of a ligand in the protein's active site. These programs are also used to identify potential drug candidates by ranking large sets of compounds. As more accurate and efficient docking programs are always desirable, constant efforts focus on developing better docking algorithms or improving the scoring function. Recently, chaotic maps have emerged as a promising approach to improve the search behavior of optimization algorithms in terms of search diversity and convergence speed. However, their effectiveness on docking applications has not been explored. Herein, we integrated five popular chaotic mapslogistic, Singer, sinusoidal, tent, and Zaslavskii mapsinto PSOVina2LS, a recent variant of the popular AutoDock Vina program with enhanced global and local search capabilities, and evaluated their performances in ligand pose prediction and virtual screening using four docking benchmark datasets and two virtual screening datasets.ResultsPose prediction experiments indicate that chaos-embedded algorithms outperform AutoDock Vina and PSOVina in ligand pose RMSD, success rate, and run time. In virtual screening experiments, Singer map-embedded PSOVina2LS achieved a very significant five- to sixfold speedup with comparable screening performances to AutoDock Vina in terms of area under the receiver operating characteristic curve and enrichment factor. Therefore, our results suggest that chaos-embedded PSOVina methods might be a better option than AutoDock Vina for docking and virtual screening tasks. The success of chaotic maps in protein-ligand docking reveals their potential for improving optimization algorithms in other search problems, such as protein structure prediction and folding. The Singer map-embedded PSOVina2LS which is named PSOVina-2.0 and all testing datasets are publicly available on https://cbbio.cis.umac.mo/software/psovina.
KeywordDocking Virtual screening PSOVina Autodock Vina Chaotic maps Singer map Sinusoidal map
DOI10.1186/s13321-018-0320-9
URLView the original
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Computer Science
WOS SubjectChemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000453355200002
PublisherBMC
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionDEPARTMENT OF COMPUTER AND INFORMATION SCIENCE
Affiliation1.Univ Macau, Dept Comp & Informat Sci, Ave Univ, Taipa, Macao, Peoples R China;
2.Univ Teknol MARA UiTM, Fac Pharm, Bioinformat Lab, Level 8,FF2 Bldg, Bandar Puncak Alam 42300, Selangor, Malaysia
First Author AffilicationUniversity of Macau
Recommended Citation
GB/T 7714
Tai, Hio Kuan,Jusoh, Siti Azma,Siu, Shirley W. I.. Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening[J]. JOURNAL OF CHEMINFORMATICS,2018,10.
APA Tai, Hio Kuan,Jusoh, Siti Azma,&Siu, Shirley W. I..(2018).Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening.JOURNAL OF CHEMINFORMATICS,10.
MLA Tai, Hio Kuan,et al."Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening".JOURNAL OF CHEMINFORMATICS 10(2018).
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