Drug virtual screening method and system based on receptor and ligand

Abstract

The invention relates to a drug virtual screening method and system based on receptors and ligands. The method comprises the following steps: (1) obtaining activity data of a target receptor, the activity data of the receptor being used for molecular docking; (2) obtaining ligands of the target receptor and activity data of the ligands to construct a ligand structure library; (3) processing the activity data of the ligands in the ligand structure library to obtain molecular fingerprints of the ligands; (4) carrying out molecular docking on the target receptor and ligands in the ligand structure library, then carrying out molecular dynamics simulation, and then carrying out energy decomposition to obtain an energy decomposition value; (5) selecting the molecular fingerprints and the energy decomposition values in proportion for feature fusion, and establishing a model according to a machine learning algorithm; and (6) performing virtual drug screening by using the model. The drug screening method and system are low in cost and high in efficiency, and have wide application prospects in the fields of drug activity prediction, structure optimization and design.

Description

technical field [0001] The invention belongs to the technical field of computer-aided drug design, in particular a method and system for designing virtual drug screening based on receptors and ligands. Background technique [0002] Drug R&D is a system engineering with long R&D cycle, high capital consumption, high investment and low output. According to reports, a new drug takes 10-15 years from conceptualization, lead structure determination, lead structure optimization, preclinical and clinical trials, to marketing, with an investment of about 800 million U.S. dollars, and the investment increases with the difficulty of drug development. It is still improving. According to the 2014 report of the Tufts Center for the Study of Drug Development (CSDD), the investment in drug research and development has reached 2.558 billion US dollars. Although the investment in new drug research and development continues to increase, the number of new drugs produced worldwide each year sh...

AI Technical Summary

Problems solved by technology

However, the computer-aided drug design method is still in the development stage, and there are many shortcomings, such as the crystal structure of the target protein is not suitable for obtaining, and the prediction accuracy of the model is low.

Images