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Virtual screening method and device and electronic equipment

A technology of virtual screening and molecular library, applied in the field of virtual screening, it can solve the problems of unfavorable screening of potential active compounds and low accuracy of prediction results, and achieve the effect of improving the success rate, improving the accuracy and strong binding ability.

Pending Publication Date: 2022-03-11
SHENZHEN JINGTAI TECH CO LTD
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, in virtual screening, about 1 million molecules generate about 10 million conformations through molecular docking. Although the scoring function has the advantages of fast calculation speed and high-throughput calculation, it has the problem of low accuracy of prediction results, which is not conducive to Screening for Potentially Active Compounds

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  • Virtual screening method and device and electronic equipment
  • Virtual screening method and device and electronic equipment
  • Virtual screening method and device and electronic equipment

Examples

Experimental program
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Embodiment 1

[0103] figure 1 It is a schematic flow chart of the virtual screening method shown in the embodiment of the present application.

[0104] see figure 1 , the virtual screening method provided by an embodiment of the present application, including:

[0105] S110, performing molecular docking between the ligand molecule in the molecular library and the target protein, and obtaining at least one molecular conformation of the ligand molecule after contact with the target protein.

[0106] Wherein, the molecular library may be a small molecule database, such as ZINC, Specs, ChemBridge and other known databases, which are not limited herein. At least one molecule in the molecular library is used as a ligand molecule to carry out molecular docking with the target protein. It can be understood that the target protein is designed and selected according to the specific pharmacodynamic function that needs to be developed. Further, each ligand molecule is docked into the protein pocket...

Embodiment 2

[0115] figure 2 It is another schematic flowchart of the virtual screening method shown in the embodiment of the present application.

[0116] see figure 2 , the virtual screening method of the present application, comprising:

[0117] S210, perform molecular docking of multiple ligand molecules in the molecular library with the target protein, and obtain at least one molecular conformation of the ligand molecule after contact with the target protein.

[0118] Wherein, the molecular docking in this step can be carried out using known molecular docking software such as MOE, Glide, LeDock, AutoDock, etc. on the market. Each ligand molecule can produce one or more molecular conformations after docking with the target protein, and the molecular conformations produced by many ligand molecules after molecular docking can be collected in a conformation library.

[0119] S220, using a preset scoring function to determine the first binding free energy corresponding to each molecul...

Embodiment 3

[0177] see Figure 4 , in one embodiment, the virtual screening method of the present application includes:

[0178] S310. Molecularly docking the plurality of ligand molecules in the molecular library with the target protein to obtain at least one molecular conformation of the ligand molecule after contact with the target protein.

[0179] S320, using a preset scoring function to determine the first binding free energy corresponding to each molecular conformation after contact with the target protein; sorting each molecular conformation of all ligand molecules according to the numerical value of the corresponding first binding free energy to obtain the ranking Molecular conformations occupying preset proportions.

[0180] S330, based on the semi-empirical molecular orbital method, respectively determine the second binding free energy of the molecular conformation whose first binding free energy meets the first preset condition after contacting the target protein, and screen ...

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Abstract

The invention relates to a virtual screening method and device and electronic equipment. The method comprises the following steps: carrying out molecular docking on ligand molecules in a molecular library and target protein to obtain at least one molecular conformation after the ligand molecules are contacted with the target protein; determining first binding free energy after the molecular conformation is contacted with the target protein by adopting a preset scoring function, and screening to obtain the molecular conformation of which the first binding free energy meets a first preset condition; based on a semi-empirical molecular orbital method, respectively determining second binding free energy after the molecular conformation with the first binding free energy meeting a first preset condition is contacted with the target protein, and screening to obtain the molecular conformation with the second binding free energy meeting a second preset condition. According to the scheme provided by the invention, the accuracy of the prediction result can be improved while the binding free energy of the molecular conformation can be rapidly predicted, so that the success rate of screening to obtain the active compound is improved.

Description

technical field [0001] The present application relates to the technical field of virtual screening, in particular to a virtual screening method, device and electronic equipment. Background technique [0002] New drug design and development is a creative and exploratory research work. Drug molecular design is based on rational strategies and scientific planning, gradually optimizing active compounds into compounds that are safe, effective, and controllable and easy to obtain in the human body. Requirements to construct new molecular entities with expected pharmacological activity. Among them, virtual screening is an important means in the process of lead compound discovery. Virtual Screening (Virtual Screening, VS), also known as computer screening, is the screening of active compounds based on small molecule databases. Using the molecular docking operation between small molecular compounds and drug targets, virtual screening can quickly select active compounds with drugga...

Claims

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Application Information

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IPC IPC(8): G16C10/00G16C20/50G16C20/64G16C20/90
CPCG16C10/00G16C20/50G16C20/64G16C20/90
Inventor 魏林王果王雯莉方磊
Owner SHENZHEN JINGTAI TECH CO LTD
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