Drug screening method based on molecular shape matching

A screening method and molecular technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problems of difficult screening of lead compounds, low screening efficiency, and large number of compounds, reducing the amount of calculation and high screening efficiency. , the effect of reducing the number of

Active Publication Date: 2018-11-23
BEIJING COMPUTATIONAL SCI RES CENT
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Problems solved by technology

However, due to the large number of compounds in the compound database, through this pharmacophore-based screening, the number of compo...

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  • Drug screening method based on molecular shape matching
  • Drug screening method based on molecular shape matching
  • Drug screening method based on molecular shape matching

Examples

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Embodiment 1

[0096] In this example, the cannabinoid receptor protein (CBI) is used as a target biomacromolecule to illustrate the drug screening method based on molecular shape matching provided by the present invention. The flow chart is as follows figure 2 Shown:

[0097] a. Pre-screening based on pharmacophore:

[0098] Use the commercial software Molecular Operating Environment (MOE) to analyze the structure of the cannabinoid receptor protein, and select and design the pharmacophore, such as image 3 Shown: image 3 The picture in middle a shows the pharmacophore distribution of the cannabinoid receptor protein; the picture b shows the two-dimensional description of the cannabinoid receptor protein surrounding the inhibitor molecule, where HYD is a hydrophobic group; ARO-ARO is a connected aromatic ring; ARO+ It is an aromatic ring containing charges; H-BOND is a hydrogen bond; ARO is an aromatic ring.

[0099] According to the pharmacophore, more than 21 million compounds in the...

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Abstract

The invention provides a drug screening method based on molecular shape matching. The method comprises the steps of calculating an expansion coefficient Cnlm label and a shape description factor Fnl label of a target shape by utilizing a three-dimensional Zernike function according to the target shape; by utilizing the three-dimensional Zernike function, calculating an expansion coefficient Cnlm molecule and a shape description factor Fnl module of each compound in a compound library; performing primary screening on the compound library by comparing the difference between the Fnl molecule of each compound and the Fnl label; and comparing the Cnlm molecules of the alternative compounds obtained after the primary screening with the Cnlm label, thereby carrying out secondary screening on thealternative compounds. According to the screening method, the similarity between each compound in the compound library and the target shape is measured step by step, so that the calculation amount inthe screening process is greatly reduced, the number of alternative molecules is greatly reduced, the screening efficiency is high, and the success rate of drug screening is increased.

Description

technical field [0001] The invention relates to the field of drugs, in particular to a drug screening method based on molecular shape matching. Background technique [0002] Drug screening is an important step in obtaining compounds with specific physiological activities in the modern drug development process, which refers to the process of selecting compounds with high activity on a specific target from a large number of compound libraries. With the development of drug development technology, drug research and development has gradually changed from early verification experiments on the physiological activities of a series of compounds to large-scale screening of compound libraries, which has greatly shortened the process of drug development. [0003] Currently, the commonly used screening methods are based on computer-aided active site analysis and database search. This type of method usually needs to first analyze the active site of the target biomacromolecule, establish ...

Claims

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Application Information

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IPC IPC(8): G06F19/16G06F19/12G06F19/28
Inventor 刘海广西西莉亚路帕拉
Owner BEIJING COMPUTATIONAL SCI RES CENT
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