Drug small molecule property prediction method, device and equipment based on graph neural network

A neural network and neural network model technology, applied in the field of prediction of drug small molecule properties based on graph neural network, can solve the problems of low accuracy and low efficiency, achieve good prediction performance, good fitting ability, and ensure accuracy Effect

Pending Publication Date: 2021-11-26
PING AN TECH (SHENZHEN) CO LTD
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Problems solved by technology

[0005] In view of this, this application provides a method, device and equipment for predicting the properties of small molecules of drugs based on graph neura

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  • Drug small molecule property prediction method, device and equipment based on graph neural network
  • Drug small molecule property prediction method, device and equipment based on graph neural network
  • Drug small molecule property prediction method, device and equipment based on graph neural network

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Embodiment Construction

[0024] The embodiment of the present application can realize the prediction of the properties of small drug molecules based on artificial intelligence technology. Among them, artificial intelligence (AI) is the theory, method, technology and application system that uses digital computers or machines controlled by digital computers to simulate, extend and expand human intelligence, perceive the environment, acquire knowledge and use knowledge to obtain the best results. .

[0025] Artificial intelligence basic technologies generally include technologies such as sensors, dedicated artificial intelligence chips, cloud computing, distributed storage, big data processing technology, operation / interaction systems, and mechatronics. Artificial intelligence software technology mainly includes computer vision technology, robotics technology, biometrics technology, speech processing technology, natural language processing technology, and machine learning / deep learning.

[0026] Hereina...

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Abstract

The invention discloses a drug small molecule property prediction method, device and equipment based on a graph neural network, relates to the technical field of artificial intelligence, and can solve the technical problems of low efficiency and low accuracy of drug small molecule property prediction at present. The method comprises the following steps: generating a molecular graph structure according to a chemical molecular structure of a target drug small molecule, and generating a molecular sub-graph structure according to a functional group intermediate structure of the target drug small molecule; determining a first feature vector corresponding to the molecular graph structure and a second feature vector corresponding to the molecular sub-graph structure by using a target graph neural network model; and constructing a third feature vector according to the first feature vector and the second feature vector, and inputting the third feature vector into a trained property prediction model to obtain a property prediction result of the target drug small molecule. The method is suitable for realizing intelligent prediction of drug micromolecule properties based on an artificial intelligence technology.

Description

technical field [0001] The present application relates to the technical field of artificial intelligence, in particular to a method, device and equipment for predicting properties of small drug molecules based on graph neural networks. Background technique [0002] Small molecules of polycyclic drugs have been a hot spot in the field of medicinal chemistry in the past 20 years, because the polycyclic structure has a significant effect on improving pharmacological activity and selectivity, and improving druggability, and it also takes into account the microstructure and pharmacokinetics requirements of binding to the target. macroscopic nature. Most of the clinical small molecules of polycyclic drugs are cyclic peptides or lactones composed of 12 to 20 atoms, which are mainly used to treat diseases such as infection, inflammation and tumors, and have oral and injection dosage forms. The property prediction of polycyclic drug small molecules is crucial to further improve the ...

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Application Information

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IPC IPC(8): G16C20/30G16C20/20G06N3/04G06N3/08
CPCG16C20/30G16C20/20G06N3/04G06N3/08
Inventor 王俊
Owner PING AN TECH (SHENZHEN) CO LTD
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