Novel molecular similarity search algorithm based on graph structure attention

A similarity search and attention technology, applied in the field of molecular similarity search, can solve the problems of increased computing time, huge amount of data, limiting the speed of shape recognition methods, etc., to achieve the effect of ensuring universality and improving accuracy
CN111429977APending Publication Date: 2020-07-17OCEAN UNIV OF CHINA +1
0 Cites 4 Cited by

Patent Information

Authority / Receiving Office
CN · China
Current Assignee / Owner
OCEAN UNIV OF CHINA
Publication Date
2020-07-17

Smart Images

  • Figure 1
    Figure 1
  • Figure 2
    Figure 2
  • Figure 3
    Figure 3
Patent Text Reader

Abstract

The invention provides a novel molecular similarity search algorithm based on graph structure attention, which includes the following steps: 1) with similar molecules as a pretraining data, expressingthe similar molecules into the format of molecular graph through a graph convolution neural network, and converting the molecular graph into feature vectors by introducing the attention mechanism into the graph convolution neural network; 2) training the network to obtain the parameters in the formula, thus generating the similarity calculation formula; 3) expressing the new molecular by the formula of the new molecular graph through the method in the step 1), and converting the new molecular graph into a new feature vector, and performing similarity calculation by using the similarity calculation formula to obtain similarity score. By means of the method, the accuracy of the molecular similarity calculation is improved on the basis of guaranteeing the universality of searching.
Need to check novelty before this filing date? Find Prior Art

Description

technical field

[0001] The invention belongs to the field of molecular similarity search, in particular to a novel molecular similarity search algorithm based on graph structure attention. Background technique

[0002] At present, with the rapid development of information technology, computers play an increasingly important role in information technology in the field of drug discovery. In recent years, the development of artificial intelligence has brought more possibilities for drug discovery. Molecular similarity search is an important technology in drug small molecule discovery engineering. It has laid a theoretical foundation for many existing virtual screening technologies. Molecules are a commonly used screening tool.

[0003] In chemical analysis, the analysis of physical and chemical properties based on similarity, the principle of similar miscibility, etc. are all based on

[0004] "Compounds with similar structures generally have similar physical and chemical pr...

Claims

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More