Molecular optimization method and system, terminal equipment and readable storage medium

An optimization method and molecular technology, applied in the field of data synthesis, can solve problems such as poor system performance, achieve the effect of reducing scale, improving accuracy and efficiency, and reducing system error rate

Pending Publication Date: 2021-03-16
SHENZHEN INST OF ADVANCED TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

When the chemical structure of the target molecule is relatively complex, the performance of the existing system is poor. This application provides a molecular optimization method, system, terminal equipment and readable storage medium

Method used

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  • Molecular optimization method and system, terminal equipment and readable storage medium
  • Molecular optimization method and system, terminal equipment and readable storage medium
  • Molecular optimization method and system, terminal equipment and readable storage medium

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Embodiment Construction

[0031] Hereinafter, specific embodiments of the present application will be described in detail with reference to the accompanying drawings. According to these detailed descriptions, those skilled in the art can clearly understand the present application and can implement the present application. Without departing from the principle of the present application, the features in different embodiments can be combined to obtain new implementations, or some features in certain embodiments can be replaced to obtain other preferred implementations.

[0032] Since the entire generation step requires the prediction of newly added nodes and bonds at each step, the number of steps performed is proportional to the size of the target molecule. When the target molecule is larger, the consumption of computing resources is more serious.

[0033] SMILES (Simplified molecular input line entry specification), Simplified molecular linear input specification, is a specification that clearly describ...

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Abstract

The invention belongs to the technical field of data synthesis, and particularly relates to a molecular optimization method and system, terminal equipment and a readable storage medium. When the chemical structure of a target molecule is complex, an existing system is poor in performance. The invention provides a molecular optimization method, and the method comprises the steps: obtaining a sourcemolecule, carrying out the cutting of the source molecule according to a target molecule, and obtaining a source molecule reserved region which is a common molecular substructure of the source molecule and the target molecule; converting the source molecule into a simplified molecule linear input specification character string, wherein the simplified molecule linear input specification characterstring is a non-common molecule substructure part in the target molecule; and splicing the source molecule reserved region and the simplified molecule linear input specification character string to obtain the target molecule. The system error rate is greatly reduced.

Description

technical field [0001] The present application belongs to the technical field of data synthesis, and in particular relates to a molecular optimization method, system, terminal equipment and readable storage medium. Background technique [0002] The definition of molecular optimization task: Given a source molecule, input a molecule optimizer (generator), the optimizer can convert the source molecule into another molecule (target molecule), and the target molecule has a similar chemical structure to the source molecule , but some other chemical properties have been greatly improved (eg, molecular water solubility). [0003] Existing methods transform the graph generation task into a sequential decision-making process. Each element in this sequence is a specific decision, and there are three different optional decisions: 1) whether to add a new node at the current moment (if no new node is added, the generation process is considered to be over); 2) whether Add a new edge at ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/50G06F30/27G06N3/04G06N3/08G06F111/08
CPCG16C20/50G06F30/27G06N3/049G06N3/08G06F2111/08G06N3/048G06N3/045
Inventor 纪超杰吴红艳蔡云鹏郑奕嘉
Owner SHENZHEN INST OF ADVANCED TECH
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