Molecular docking result screening method based on positive compound residue contribution similarity

A screening method and molecular docking technology, applied in the analysis of two-dimensional or three-dimensional molecular structure, molecular design, bioinformatics, etc., can solve problems such as low success rate

Active Publication Date: 2021-09-10
OCEAN UNIV OF CHINA
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  • Abstract
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  • Claims
  • Application Information

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Problems solved by technology

Limited by the limitation of the breadth of knowledge and the shortcomings of personal experimental experience, the results obtained vary widely
High-scoring compounds screened out using such results have a low success rate

Method used

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  • Molecular docking result screening method based on positive compound residue contribution similarity
  • Molecular docking result screening method based on positive compound residue contribution similarity
  • Molecular docking result screening method based on positive compound residue contribution similarity

Examples

Experimental program
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Embodiment 1

[0038] A molecular docking result screening method based on the contribution similarity of positive compound residues, the flow chart is shown in Figure 1, and the specific steps are as follows:

[0039] 1) Construction of a positive compound library for EGFR targets

[0040] Obtain the crystal structure of the EGFR target from the protein database. The database also provides the binding force between the target and the ligand compound obtained by the Kd, IC50, Ki and other experimental methods of the crystal structure. The binding degree is selected as nanomolar and the experiment Compounds with small values. Use molecular visualization tools to separate crystal structures and obtain structural information data for positive compounds, such as figure 2 and image 3 shown. According to the requirements of the docking software, use the format conversion tool to convert the obtained positive compound structure data into a format that meets the requirements.

[0041] 2) Struc...

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Abstract

The invention relates to a molecular docking result screening method based on positive compound residue contribution similarity, and belongs to the technical field of drug screening, and the method comprises the steps of constructing a positive compound library, optimizing target spots and compound structures, and optimizing a docking result screening method. According to the method disclosed by the invention, the screening probability of active compounds is increased in the process of finding potential patent medicine compounds, so that the precision of the screening method is fundamentally improved, the accuracy of screening the potential patent medicine compounds is improved, and the calculation cost and the time cost are greatly saved.

Description

technical field [0001] The invention belongs to the technical field of drug screening, in particular to a large-scale molecular docking result screening method based on the contribution similarity of positive compound residues. Background technique [0002] Molecular docking is a typical approach for structure-based drug design. This method uses a computer to obtain molecules that can match the geometry and chemistry of a specific drug target in a three-dimensional structure database, and determines its most favorable binding conformation to realize computer-aided drug screening. With ever-growing ligand databases, molecular docking has become one of the most computationally and data-intensive scientific applications in structure-based drug discovery. Molecular docking is usually used as a preliminary screening process of virtual screening, and the few ligands obtained after screening will enter the subsequent more complex screening steps such as molecular dynamics [0003...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16B15/30G16C20/50G16C10/00
CPCG16B15/30G16C20/50G16C10/00
Inventor 刘昊单利阳魏志强李阳阳
Owner OCEAN UNIV OF CHINA
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