An Effective Swarm Intelligence Optimization Algorithm for Flexible Ligand Docking

In general, flexible ligand docking is used for docking simulations under the premise that the position of the binding site is already known, and meanwhile it can also be used without prior knowledge of the binding site. However, most of the optimization search algorithms used in popular docking sof...

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Vydané v:IEEE/ACM transactions on computational biology and bioinformatics Ročník 19; číslo 5; s. 2672 - 2684
Hlavní autori: Li, Chao, Sun, Jun, Li, Li-Wei, Wu, Xiaojun, Palade, Vasile
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: New York IEEE 01.09.2022
The Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Predmet:
Algorithms
autodock
Binding sites
Birds
diversity-controlled strategy
Docking
Flexible ligand docking
Intelligence
Ligands
Optimization
Optimization algorithms
Particle swarm optimization
Proteins
quantum particle swarm optimization
search algorithm
Search algorithms
Search methods
Search problems
Software algorithms
solis and wets local search
Swarm intelligence
Trajectory
ISSN:1545-5963, 1557-9964, 1557-9964
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Shrnutí:In general, flexible ligand docking is used for docking simulations under the premise that the position of the binding site is already known, and meanwhile it can also be used without prior knowledge of the binding site. However, most of the optimization search algorithms used in popular docking software are far from being ideal in the first case, and they can hardly be directly utilized for the latter case due to the relatively large search area. In order to design an algorithm that can flexibly adapt to different sizes of the search area, we propose an effective swarm intelligence optimization algorithm in this paper, called diversity-controlled Lamarckian quantum particle swarm optimization (DCL-QPSO). The highlights of the algorithm are a diversity-controlled strategy and a modified local search method. Integrated with the docking environment of Autodock, the DCL-QPSO is compared with Autodock Vina, Glide and other two Autodock-based search algorithms for flexible ligand docking. Experimental results revealed that the proposed algorithm has a performance comparable to those of Autodock Vina and Glide for dockings within a certain area around the binding sites, and is a more effective solver than all the compared methods for dockings without prior knowledge of the binding sites.
Bibliografia:ObjectType-Article-1
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ISSN:1545-5963
1557-9964
1557-9964
DOI:10.1109/TCBB.2021.3103777