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.
Protein-ligand docking can be formulated as a search algorithm associated with an accurate scoring function. However, most current search algorithms cannot show good performance in docking problems, especially for highly flexible docking. To overcome this drawback, this article presents a novel and robust optimization algorithm (EDGA) based on the Lamarckian genetic algorithm (LGA) for solving flexible protein-ligand docking problems. This method applies a population evolution direction-guided model of genetics, in which search direction evolves to the optimum solution. The method is more efficient to find the lowest energy of protein-ligand docking. We consider four search methods-a tradition genetic algorithm, LGA, SODOCK, and EDGA-and compare their performance in docking of six protein-ligand docking problems. The results show that EDGA is the most stable, reliable, and successful.
The epistatic interactions of single nucleotide polymorphisms (SNPs) are considered to be an important factor in determining the susceptibility of individuals to complex diseases. Although many methods have been proposed to detect such interactions, the development of detection algorithm is still ongoing due to the computational burden in large-scale association studies. In this paper, to deal with the intensive computing problem of detecting epistatic interactions in large-scale datasets, a self-adjusting ant colony optimization based on information entropy (IEACO) is proposed. The algorithm can automatically self-adjust the path selection strategy according to the real-time information entropy. The performance of IEACO is compared with that of ant colony optimization (ACO), AntEpiSeeker, AntMiner, and epiACO on a set of simulated datasets and a real genome-wide dataset. The results of extensive experiments show that the proposed method is superior to the other methods.
Solving the constraint satisfaction problem (CSP) is to find an assignment of values to variables that satisfies a set of constraints. Ant colony optimization (ACO) is an efficient algorithm for solving CSPs. However, the existing ACO-based algorithms suffer from the constructed assignment with high cost. To improve the solution quality of ACO for solving CSPs, an ant colony optimization based on information entropy (ACOE) is proposed in this paper. The proposed algorithm can automatically call a crossover-based local search according to real-time information entropy. We first describe ACOE for solving CSPs and show how it constructs assignments. Then, we use a ranking-based strategy to update the pheromone, which weights the pheromone according to the rank of these ants. Furthermore, we introduce the crossover-based local search that uses a crossover operation to optimize the current best assignment. Finally, we compare ACOE with seven algorithms on binary CSPs. The experimental results revealed that our method outperformed the other compared algorithms in terms of the cost comparison, data distribution, convergence performance, and hypothesis test.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.