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Drug and target interaction prediction method and device, equipment and storage medium

A prediction method and target prediction technology, applied in biostatistics, bioinformatics, and used to analyze two-dimensional or three-dimensional molecular structures, etc., can solve the problems of inaccuracy and low efficiency, so as to improve the accuracy of prediction and improve the convenience The effect of sex and efficiency

Pending Publication Date: 2021-07-23
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 main purpose of this application is to provide a method, device, computer equipment, and computer-readable storage medium for predicting the interaction between a drug and a target, aiming to solve the low efficiency and inaccurate technology of the existing way of predicting the interaction between a drug and a target question

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  • Drug and target interaction prediction method and device, equipment and storage medium
  • Drug and target interaction prediction method and device, equipment and storage medium
  • Drug and target interaction prediction method and device, equipment and storage medium

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Embodiment Construction

[0025] The following will clearly and completely describe the technical solutions in the embodiments of the present application with reference to the drawings in the embodiments of the present application. Obviously, the described embodiments are part of the embodiments of the present application, not all of them. Based on the embodiments in this application, all other embodiments obtained by persons of ordinary skill in the art without making creative efforts belong to the scope of protection of this application.

[0026] The flow charts shown in the drawings are just illustrations, and do not necessarily include all contents and operations / steps, nor must they be performed in the order described. For example, some operations / steps can be decomposed, combined or partly combined, so the actual order of execution may be changed according to the actual situation.

[0027] It should be understood that the terms used in the specification of this application are for the purpose of ...

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Abstract

The invention belongs to the technical field of intelligent decision, and provides a drug and target interaction prediction method and device, equipment and a storage medium, and the method comprises the steps: carrying out the pre-training according to a first pre-training set established based on SMILES sequence data of label-free drug molecules, and obtaining a pre-training molecular graph model, training according to a second pre-training set established based on the label-free protein sequence data to obtain a pre-training protein sequence language model; acquiring a training set of labeled drug-target pairs, and training a prediction model of drug-target interaction according to the drug-target pairs in the training set and the information labels representing drug-target pair interaction information in combination with the pre-training molecular graph model and the pre-training protein sequence language model to obtain a target prediction model; and predicting the interaction between the to-be-predicted drug molecule and the target target through the target prediction model. The efficiency and the accuracy of drug and target interaction prediction can be improved.

Description

technical field [0001] The present application relates to the technical field of intelligent decision-making, in particular to a method, device, equipment and storage medium for predicting the interaction between a drug and a target. Background technique [0002] Drug discovery is the process of identifying new candidate compounds with potential therapeutic effects, and the prediction of drug-target interactions is an essential step in the drug discovery process. The efficacy of drugs depends on their affinity for the target protein or receptor. Drugs that do not have any interaction or affinity for the target protein will not provide a therapeutic response. In some cases, developed drugs may interact with unintended proteins or receptors, leading to toxicity. Therefore, the prediction of drug-target interactions (DTI) is of great significance. [0003] However, bioassay verification of DTI is time-consuming and resource-intensive. In related technologies, traditional ma...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16B40/00G16B15/30G06K9/62
CPCG16B15/30G16B40/00G06F18/214Y02A90/10
Inventor 王俊高鹏
Owner PING AN TECH (SHENZHEN) CO LTD
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