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Drug virtual screening system and method for crystal complex

A technology of crystal complexes and virtual screening, applied in biostatistics, bioinformatics, chemostatistics, etc., can solve problems such as difficulty in obtaining new skeletons, achieve the effects of reducing intervention, improving efficiency, and ensuring safety

Active Publication Date: 2022-05-13
SHENZHEN JINGTAI TECH CO LTD
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  • Abstract
  • Description
  • Claims
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AI Technical Summary

Problems solved by technology

[0007] In view of the above technical problems, the purpose of the present invention is to provide a drug virtual screening system for crystal complexes. This method can effectively solve the problem that traditional new drug design strategies are difficult to obtain new skeletons, and break the barriers of existing compound patents. At the same time, the generated compounds Libraries are more target-specific than traditional compound libraries

Method used

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  • Drug virtual screening system and method for crystal complex
  • Drug virtual screening system and method for crystal complex
  • Drug virtual screening system and method for crystal complex

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0052] Such as figure 2 The flow shown:

[0053] Polyadenosine diphosphate-ribose polymerase (PARP) participates in base repair by catalyzing ADP ribosylation, plays an important role in the repair of single-strand DNA damage in cells, and is one of the targets of anticancer drugs. PARP1, a subtype of PARP, is one of the targets for the treatment of triple-negative breast cancer. Starting from the crystal complex of PARP1, follow the steps shown in the protocol (eg figure 2 shown) for drug design.

[0054] (1) Download the crystal complex structure of PARP1 from the protein crystal structure database. Through the visual analysis of the crystal complex of PARP1, combined with the binding mode reported in the literature, four key pharmacophore features (a hydrogen bond donor feature, a hydrogen bond receptor feature, and two hydrophobic features), and assign weights to the four features (the weights are 3, 3, 2, 1 in turn) to integrate into a pharmacophore feature evaluatio...

Embodiment 2

[0063] Alzheimer's disease is a representative degenerative disease of the central nervous system. Several studies on Alzheimer's disease have reported multiple targets in the literature. Acetylcholinesterase is one of the important targets. Using crystal complexes of acetylcholinesterase and its inhibitors as a starting point, search for inhibitors with novel scaffolds.

[0064] (1) According to the reports in the literature, one of the crystal complexes (PDB: 4EY7) was used as a starting point. Through the visual analysis of the crystal complex (PDB: 4EY7), combined with literature reports, the ligand was located and 5 key pharmacophore features were identified, including 2 hydrogen bond acceptors and 2 aromatic ring features , 1 hydrophobic feature, and the weight of the pharmacophore feature is 1, which is integrated into a target feature evaluation module.

[0065] (2) Combining the pharmacophore model defined in step (1) into a pharmacophore evaluation module, and sup...

Embodiment 3

[0071] Heat shock protein 90 is a new target of anti-tumor drugs discovered in recent years. Inhibitors of heat shock protein 90 can destroy the structure and degradation process of proteins in vivo to play an anti-tumor role. After the crystal structure of heat shock protein 90 was published, computer-aided drug design has become the mainstream of research and development of new heat shock protein 90 inhibitors. This example attempts to start with the crystal complex of heat shock protein 90 and recommend a batch of novel heat shock protein 90 inhibitors.

[0072] (1) One heat shock protein 90 (PDB: 1YET) was used as a starting point. Through the visual analysis of heat shock protein 90 (PDB: 1YET), combined with literature reports, the binding position of the inhibitor on heat shock protein 90 (PDB: 1YET) was defined, and 2 hydrogen bond acceptors, 2 hydrophobic centers and Two hydrogen bond donors form a pharmacophore model, and the weight of these pharmacophores is 1, whi...

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Abstract

The invention provides a drug virtual screening system for crystal complexes, including a visualization subsystem, an evaluation toolbox system, an AI model management subsystem, a large-scale sampling subsystem, a virtual screening subsystem and a data log storage subsystem; Starting from the known crystal complexes, through the visualization subsystem, the evaluation toolbox system, the AI ​​model management subsystem, the large-scale sampling subsystem, and the virtual screening system, a batch of candidate compounds that meet the requirements are recommended. Based on this system, the generation of compound libraries is organically combined with subsequent virtual screening. Users can generate a batch of expected compounds as long as they describe the mode of action of the drug on the protein and the requirements that the drug needs to have. The automated system reduces user intervention and increases the efficiency of R&D.

Description

technical field [0001] The application belongs to the technical field of computer-aided drug design, in particular to a drug virtual screening system and method for crystal complexes. Background technique [0002] In traditional drug development, after early high-throughput screening to obtain crystal complexes of drugs and proteins, the mode of action is analyzed, and new compounds are obtained by replacing the structures of existing compounds based on the principle of bioelectronic isosterism and drug design experience. . Traditional R&D methods include: bioelectronic isosteric replacement, molecular docking, skeleton transition, and virtual screening. [0003] Generally speaking, these technologies are already available in common drug design software MOE, Maestro, Discovery Studio and other commercial software, meeting the needs of routine drug development. [0004] However, with the development of current medicinal chemistry theories and synthetic means of organic chem...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16B15/30G16B40/00G16B45/00G16C20/50G16C20/70G16C20/80
CPCG16B15/30G16B40/00G16B45/00G16C20/50G16C20/70G16C20/80
Inventor 杨立君徐旻张佩宇马健温书豪赖力鹏
Owner SHENZHEN JINGTAI TECH CO LTD
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