Abstract:
:Protein-ligand docking plays an important role in computer-aided pharmaceutical development. Protein-ligand docking can be defined as a search algorithm with a scoring function, whose aim is to determine the conformation of the ligand and the receptor with the lowest energy. Hence, to improve an efficient algorithm has become a very significant challenge. In this paper, a novel search algorithm based on crossover elitist preservation mechanism (CEP) for solving protein-ligand docking problems is proposed. The proposed algorithm, namely genetic algorithm with crossover elitist preservation (CEPGA), employ the CEP to keep the elite individuals of the last generation and make the crossover more efficient and robust. The performance of CEPGA is tested on sixteen molecular docking complexes from RCSB protein data bank. In comparison with GA, LGA and SODOCK in the aspects of lowest energy and highest accuracy, the results of which indicate that the CEPGA is a reliable and successful method for protein-ligand docking problems.
journal_name
AMB Expressjournal_title
AMB Expressauthors
Guan B,Zhang C,Ning Jdoi
10.1186/s13568-017-0476-0subject
Has Abstractpub_date
2017-09-13 00:00:00pages
174issue
1issn
2191-0855pii
10.1186/s13568-017-0476-0journal_volume
7pub_type
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