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Method and system for constructing small molecule kinase inhibitor screening molecular library

A technology of kinase inhibitors and construction methods, which is applied in the field of molecular library construction for screening small molecule kinase inhibitors, and can solve problems such as difficulty in designing drug molecules, low efficiency, and low degree of automation

Active Publication Date: 2021-06-18
北京晶泰科技有限公司
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  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0002] Existing drug design is limited by the experience and imagination of medicinal chemists, and it is often difficult to design a large number of drug molecules with novel structures. The design process is not highly automated and inefficient

Method used

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  • Method and system for constructing small molecule kinase inhibitor screening molecular library
  • Method and system for constructing small molecule kinase inhibitor screening molecular library
  • Method and system for constructing small molecule kinase inhibitor screening molecular library

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Experimental program
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Embodiment Construction

[0038] Such as figure 1 As shown, the small molecule kinase inhibitor screening molecular library construction method of an embodiment of the present invention includes:

[0039] Step S101, construction of the side chain library: match the molecule with the monocyclic or bicyclic skeleton, use the corresponding part as the mother nucleus after matching, cut off the carbon-heteroatom non-ring single bond connected to the mother nucleus, and after cleavage The fragments are sorted and divided into mother core and side chain, and the side chain is screened according to the set conditions, and the qualified side chain is added to the side chain library;

[0040] Step S103, using the side chain library to establish a molecular library to be screened: filter according to the side chain setting filter conditions of the reference molecule, take out the qualified side chain from the side chain library, generate molecules for the taken out side chain, and generate the side chain The st...

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Abstract

The invention discloses a method and system for constructing a small molecule kinase inhibitor screening molecular library, and the method comprises the following steps: matching a molecule with a monocyclic or bicyclic skeleton, taking a corresponding part as a parent nucleus after matching, cutting a carbon-heteroatom non-cyclic single bond connected with the parent nucleus, sorting cut fragments, dividing the fragments into parent nucleuses and side chains, screening the side chains according to set conditions, adding the side chains meeting the conditions into a side chain library; setting a filtering condition according to a reference molecule side chain for filtering, taking out the side chain meeting the condition from the side chain library, performing molecule generation, splicing the generated side chain to a reference molecule mother nucleus, and establishing a to-be-screened molecule library. According to the small molecule kinase inhibitor screening molecule library construction method and system, a high-quality molecule source is provided for screening of small molecule kinase inhibitors through splitting, sorting, generating and splicing of side chains and parent nucleuses, amplification is conducted on the side chains or the parent nucleuses through molecule generation, filtering conditions are set for filtering, and the directed molecular library with higher diversity aiming at the specific target is obtained.

Description

technical field [0001] The invention relates to the field of computer technology, in particular to a method and system for constructing a small molecular kinase inhibitor screening molecular library. Background technique [0002] The existing drug design is limited by the experience and imagination of medicinal chemists, and it is often difficult to design a large number of drug molecules with novel structures. The design process is not highly automated and inefficient. Contents of the invention [0003] Based on this, it is necessary to provide a molecular library construction method for screening small molecule kinase inhibitors with increased diversity. [0004] At the same time, a molecular library construction system for screening small molecule kinase inhibitors with increased diversity is provided. [0005] A method for constructing a molecular library for screening small molecule kinase inhibitors, comprising: [0006] Construction of the side chain library: matc...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/50
CPCG16C20/50
Inventor 马松龄马文志赖力鹏温书豪马健
Owner 北京晶泰科技有限公司
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