Molecular conformation searching method based on hybrid fireworks algorithm

Abstract

The invention provides a molecular conformation searching method based on a hybrid fireworks algorithm. The molecular conformation searching method is characterized by comprising the following steps of: S1, setting a docking area of receptor molecules, and expressing the docking area by using a docking box which is used for storing ligand conformations; S2, initializing a plurality of initial fireworks, wherein each firework represents a ligand conformation, expressing the ligand conformations as solution vectors, and setting a receptor-ligand binding affinity scoring function as a fitness function; S3, constructing a solution space according to the solution vectors, wherein the solution space comprises a plurality of layers; S4, constructing an operator of a fireworks algorithm; and S5, constructing the hybrid fireworks algorithm by combining the fireworks algorithm and a local search algorithm, and searching for an approximately optimal ligand conformation in the docking box by usingthe hybrid fireworks algorithm. According to the invention, the average time for docking on a test compound in molecular docking is reduced, and a molecular docking speed is increased; and meanwhile,the approximate optimal value of the fitness function can be found, and the precision of molecular docking is improved.

Description

technical field [0001] The invention relates to the field of computer-aided drug design, mainly relates to molecular docking, and specifically relates to a conformation search method. Background technique [0002] Molecular docking is an important technology in the field of computer-aided drug research. It is widely used in many aspects of new drug research and development, such as early virtual screening in the drug discovery stage, discovery of drug targets, research on potential drug mechanisms, and drug metabolites. Point predictions, etc. The operation process of molecular docking is to place molecules of known three-dimensional structure on the active site of the target molecule one by one, predict the binding mode and affinity of the two, and select the ligand with the best affinity for the receptor that is close to the natural conformation through the scoring function . [0003] The conformational search in molecular docking is an extremely complicated problem. Mol...

AI Technical Summary

Problems solved by technology

From a computational point of view, molecular docking is an optimization task. The molecular conformation search algorithm used has a great impact on the search speed and hit rate of the system. The current algorithm has the problems of low prediction accuracy and long time for molecular docking

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