Drug virtual screening method and system based on receptor and ligand

A virtual screening and ligand technology, applied in chemical statistics, instrumentation, computational theoretical chemistry, etc., can solve the problems of low model prediction accuracy and inappropriate acquisition of target protein crystal structure, and achieve high accuracy and efficient characterization

Pending Publication Date: 2021-12-17
深圳市绿航星际太空科技研究院
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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.

Method used

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  • Drug virtual screening method and system based on receptor and ligand
  • Drug virtual screening method and system based on receptor and ligand
  • Drug virtual screening method and system based on receptor and ligand

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Experimental program
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Embodiment 1

[0033] Embodiment 1. Use the method of the present invention to establish the drug screening model of vitamin D receptor (VDR)

[0034] A. Construction of Structure-Based Choice Discriminant Model (SBDD)

[0035] 1) Obtain the structure of the target protein: a. The crystal structure of the VDR protein is obtained from the PDB database, and the resolution of the crystal structure of the VDR protein is lower than 2 angstroms. This resolution can ensure the placement of the wrong side chain and the appearance of the wrong ring structure The probability remains low;

[0036] 2) Obtain the data sets of VDR receptor agonists and inhibitors in the ChEMBL database respectively, and construct their structural libraries; among them, obtain ligand molecules or behavioral IC 50 、EC 50 and Inhibition molecular data. Activity Information Screening Criteria for IC 50 Screen the compounds with Standard Valuea0 Screen the compounds with Stand Value30%. In order to ensure the rationality ...

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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...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/70G16C10/00
CPCG16C20/70G16C10/00
Inventor 高敏熊江辉陈颖辛冰牧许楫
Owner 深圳市绿航星际太空科技研究院
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