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Drug molecular structure prediction method and device, equipment and storage medium

A technology of molecular structure and prediction method, applied in the field of artificial intelligence, can solve the problem of low efficiency of drug research and development methods

Active Publication Date: 2021-09-24
PING AN TECH (SHENZHEN) CO LTD
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] The embodiment of the present invention provides a method, device, equipment, and storage medium for predicting the molecular structure of a drug, aiming to solve the problem of low efficiency in the existing drug research and development methods

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  • Drug molecular structure prediction method and device, equipment and storage medium
  • Drug molecular structure prediction method and device, equipment and storage medium
  • Drug molecular structure prediction method and device, equipment and storage medium

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Embodiment Construction

[0031] The following will clearly and completely describe the technical solutions in the embodiments of the present invention with reference to the accompanying drawings in the embodiments of the present invention. Obviously, the described embodiments are some of the embodiments of the present invention, but not all of them. Based on the embodiments of the present invention, all other embodiments obtained by persons of ordinary skill in the art without making creative efforts belong to the protection scope of the present invention.

[0032] It should be understood that when used in this specification and the appended claims, the terms "comprising" and "comprises" indicate the presence of described features, integers, steps, operations, elements and / or components, but do not exclude one or Presence or addition of multiple other features, integers, steps, operations, elements, components and / or collections thereof.

[0033] It should also be understood that the terminology used ...

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Abstract

The embodiment of the invention discloses a drug molecular structure prediction method and device, equipment and a storage medium, and relates to the field of artificial intelligence. The method comprises the following steps: acquiring molecular structure information of a sample drug from a preset drug database; constructing a drug structure knowledge graph according to the molecular structure information of the sample drug; receiving drug design elements input by a user, wherein the drug design elements comprise functional groups and the number range of the functional groups; obtaining a node sequence in the drug structure knowledge graph according to the drug design elements; obtaining a node vector of the node sequence, and inputting the node vector into a pre-trained text classification model to obtain a label of the node sequence; and if the label of the node sequence is the preset target label, outputting the node sequence to the user. The node sequence represents a drug structure containing a functional group, and can be used as a reference for a user in drug research and development, so that the time consumption of the user in drug molecule design is reduced, and the efficiency of new drug research and development is greatly improved.

Description

technical field [0001] The present invention relates to the technical field of artificial intelligence, in particular to a method, device, equipment and storage medium for predicting the molecular structure of a drug. Background technique [0002] With the development of modern medicine, drugs are developing in the direction of refinement. In recent years, the research and development of new drugs has become an important and hot field in modern medicine. [0003] At present, drug research and development mainly relies on artificial design of drug molecules. [0004] In the process of drug molecular design, there are many factors to be considered. Using manual design, firstly, the design engineer predicts the structure of the drug according to the required function of the drug, and then calculates the stability of the drug structure. The calculation method is usually very inefficient. Contents of the invention [0005] The embodiment of the present invention provides a m...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/50G06F16/36G06F16/35
CPCG16C20/50G06F16/367G06F16/353
Inventor 洪振厚王健宗瞿晓阳
Owner PING AN TECH (SHENZHEN) CO LTD
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