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Intelligent lead compound discovering method based on convolutional neural network

A convolutional neural network and lead compound technology, applied in the field of lead compound discovery, can solve the problems of low discovery efficiency and limited methods, and achieve the effect of fast prediction

Inactive Publication Date: 2017-06-20
CHINA PHARM UNIV
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AI Technical Summary

Problems solved by technology

Used to solve the problems of low efficiency and limited methods of lead compound discovery

Method used

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  • Intelligent lead compound discovering method based on convolutional neural network
  • Intelligent lead compound discovering method based on convolutional neural network
  • Intelligent lead compound discovering method based on convolutional neural network

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Embodiment Construction

[0043] The specific embodiment of the present invention will be further described in detail in conjunction with the accompanying drawings. The invention proposes an intelligent lead compound discovery method based on convolutional neural network. First, by establishing a preliminary convolutional neural network structure, deep learning is carried out on the processed pictures in the training set, and the parameters in the structure are adjusted according to the training situation. After the training is completed, the matrix data is saved. Calculate the test set with this matrix data, evaluate the accuracy of the model, and use the matrix data to predict the activity of unknown compounds after the results meet the requirements. If it does not meet the requirements, repeat the above process by expanding the data set, see figure 1 .

[0044] Method flow:

[0045] The refinement steps of the intelligent lead compound discovery method based on convolutional neural network are as...

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Abstract

The invention discloses a novel method for discovering a drug lead compound through an image recognition system based on a convolutional neural network so as to solve the problems that an existing lead compound is low in virtual screening efficiency and not high in accuracy. The method comprises the steps that firstly, the structural formula of the compound is converted into planar pictures, black and white processing and color inverse processing are performed, all the pictures are classified according to liveness property of the compound, and digital labels are added according to categories and input to a system; some pictures are selected as a training set for deep learning of classification problems for the convolutional neural network, and the other pictures are adopted as a testing set to evaluate a model. After learning is completed, pictures, except for the testing set and the training set, obtained after the identical processing is performed are input to be calculated by the system, and the probability of the liveness property corresponding to the pictures is predicted.

Description

technical field [0001] The invention relates to a method for discovering lead compounds, which belongs to the field of artificial intelligence application technology aiming at the discovery of lead compounds, and aims to efficiently and intelligently discover small molecule lead compounds. Background technique [0002] Similarity-based active compound discovery strategies play an important role in drug design, including bioisostere strategies, skeleton transition strategies, etc., but both methods rely heavily on the long-term accumulation of drug developers. experience of. Artificial intelligence can quickly and accurately summarize the rules through deep learning, and this process can speed up the drug discovery process. Especially with the help of high-speed computing and large storage capacity of computers, two advantages that humans do not have, artificial intelligence can quickly and accurately identify active molecules and find out the relationship between activity a...

Claims

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Application Information

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IPC IPC(8): G06F19/00G06K9/62G06N3/08
CPCG06N3/08G16C20/50G06F18/217G06F18/214
Inventor 林克江徐吟秋
Owner CHINA PHARM UNIV
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