UM  > Faculty of Science and Technology
Residential Collegefalse
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 Name2020 12th International Conference on Bioinformatics and Biomedical Technology
Source PublicationICBBT 2020: Proceedings of the 2020 12th International Conference on Bioinformatics and Biomedical Technology
Pages48-54
Conference Date2020/05/22-2020/05/24
Conference PlaceXi'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.

KeywordProtein-ligand Docking Firefly Algorithm Particle Swarm Optimization Psovina Fireflyvina Logistic Map Lévy Flight
DOI10.1145/3405758.3405761
URLView the original
Language英語English
Scopus ID2-s2.0-85092619043
Fulltext Access
Citation statistics
Document TypeConference paper
CollectionFaculty of Science and Technology
DEPARTMENT OF COMPUTER AND INFORMATION SCIENCE
AffiliationDepartment of Computer and Information Science, University of Macau, Avenida da Universidade, Taipa, Macau
First Author AffilicationUniversity 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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Ao, Meng Chi]'s Articles
[Siu, Shirley W.I.]'s Articles
Baidu academic
Similar articles in Baidu academic
[Ao, Meng Chi]'s Articles
[Siu, Shirley W.I.]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Ao, Meng Chi]'s Articles
[Siu, Shirley W.I.]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.