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Method, system, and device for calculating binding free energy of proteins and drugs, and medium

A computational method and protein technology, applied in proteomics, bioinformatics, genomics, etc., can solve the problem of unconvincing final results, and achieve the effect of wide application, low cost and reliable calculation.

Active Publication Date: 2019-07-23
深圳新锐基因科技有限公司
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  • Abstract
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Problems solved by technology

Therefore, many researchers choose to ignore the contribution of entropy to the binding free energy, making the final results often less convincing

Method used

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  • Method, system, and device for calculating binding free energy of proteins and drugs, and medium
  • Method, system, and device for calculating binding free energy of proteins and drugs, and medium
  • Method, system, and device for calculating binding free energy of proteins and drugs, and medium

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Embodiment Construction

[0033] It should be pointed out that the following detailed description is exemplary and is intended to provide further explanation to the present application. Unless defined otherwise, all technical and scientific terms used in this disclosure have the same meaning as commonly understood by one of ordinary skill in the art to which this application belongs.

[0034] It should be noted that the terminology used here is only for describing specific implementations, and is not intended to limit the exemplary implementations according to the present application. As used herein, unless the context clearly dictates otherwise, the singular is intended to include the plural, and it should also be understood that when the terms "comprising" and / or "comprising" are used in this specification, they mean There are features, steps, operations, means, components and / or combinations thereof.

[0035] Such as figure 1 As shown in the first embodiment, the embodiment of the present disclosu...

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Abstract

The invention discloses a method, system, and device for calculating binding free energy of proteins and drugs, and a medium. The method includes the steps: constructing a function of the binding freeenergy of proteins and drugs, wherein the function of the binding free energy of the proteins and the drugs is a relationship between the binding free energy of the proteins and the drugs and an electrostatic item, a polar solvation energy item, a van der Waals item, a nonpolar solvation energy item and interaction entropy; collecting each energy item of each protein and each drug complex in a training set, and performing multivariate linear fitting on the function of the binding free energy of proteins and drugs by using each energy item of each protein and each drug complex in the trainingset and the experimental value of each protein and each drug to obtain a function of the binding free energy of the proteins and the drugs; and inputting each energy item of the proteins to be testedand the drug complex into the trained function of the binding free energy of proteins and drugs, and outputting the binding free energy of the proteins and the drugs.

Description

technical field [0001] The present disclosure relates to a calculation method, system, equipment and medium for binding free energy of protein and drug. Background technique [0002] The statements in this section merely mention background art related to the present disclosure and do not necessarily constitute prior art. [0003] The interactions between biomolecules, such as receptor-ligand, antigen-antibody, DNA-protein, sugar-lectin, RNA-ribosome, etc., largely determine the physiological functions of organisms, such as self-replication, Metabolism and information processing, etc. Therefore, studying the principles of recognition between biomolecules plays a vital role in biology. Among them, the combination of protein and drug is the core of drug design and drug interaction. At the same time, it has direct medical research significance and application value in the field of experiment and calculation in biomedicine. Especially in virtual screening, by studying the inte...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16B20/00
CPCG16B20/00
Inventor 段莉莉黄开放从亚龙李皓钟素素董淑衡
Owner 深圳新锐基因科技有限公司
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