Residential College | false |
Status | 已發表Published |
Evaluating Variants of Firefly Algorithm for Ligand Pose Prediction in Protein-ligand Docking Program | |
Ao, Meng Chi; Siu, Shirley W.I. | |
2020-07-10 | |
Conference Name | 2020 12th International Conference on Bioinformatics and Biomedical Technology |
Source Publication | ICBBT 2020: Proceedings of the 2020 12th International Conference on Bioinformatics and Biomedical Technology |
Pages | 48-54 |
Conference Date | 2020/05/22-2020/05/24 |
Conference Place | Xi'an |
Abstract | Protein-ligand docking is an important and effective structure-based drug design method widely used for large-scale screening of drug candidates. The core of a protein-ligand docking program consists of a sampling algorithm and a scoring function, which produce different poses of a ligand and estimate a score for the pose with respect to how good it reproduces the native conformation of the ligand at the protein binding site, respectively. Nature-inspired algorithms such as particle swarm optimization (PSO) and firefly algorithm (FA) are emerging optimization techniques for simulating social behavior of creatures and the nature-based law of the survival of the fittest. In this study, we investigated the application of FA in ligand pose prediction using a protein-ligand docking program PSOVina. Importantly, we tested four strategies on the classical FA to enhance the protein-ligand docking performance, namely application of the logistic map to diversify the search, Mantegna's method for simulating Lévy flight to generate random walk, elite selection to inherit better solutions across iteration, and k-mean clustering to find more than one optimum solutions. We performed parametric analysis of FA and benchmark tests using two datasets, PDBbind database (version 2014) and Astex Diverse set. The results show that although the average relative mean standard deviation (RMSD) of predicted poses is not always the best, our FA variants are better than those of PSOVina in average success rate, suggesting that FA has potential usefulness for performing robust searches in the ligand conformational space. |
Keyword | Protein-ligand Docking Firefly Algorithm Particle Swarm Optimization Psovina Fireflyvina Logistic Map Lévy Flight |
DOI | 10.1145/3405758.3405761 |
URL | View the original |
Language | 英語English |
Scopus ID | 2-s2.0-85092619043 |
Fulltext Access | |
Citation statistics | |
Document Type | Conference paper |
Collection | Faculty of Science and Technology DEPARTMENT OF COMPUTER AND INFORMATION SCIENCE |
Affiliation | Department of Computer and Information Science, University of Macau, Avenida da Universidade, Taipa, Macau |
First Author Affilication | University of Macau |
Recommended Citation GB/T 7714 | Ao, Meng Chi,Siu, Shirley W.I.. Evaluating Variants of Firefly Algorithm for Ligand Pose Prediction in Protein-ligand Docking Program[C], 2020, 48-54. |
APA | Ao, Meng Chi., & Siu, Shirley W.I. (2020). Evaluating Variants of Firefly Algorithm for Ligand Pose Prediction in Protein-ligand Docking Program. ICBBT 2020: Proceedings of the 2020 12th International Conference on Bioinformatics and Biomedical Technology, 48-54. |
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