Molecular fragment library determination method, molecular segmentation method and device

Abstract

The invention discloses a molecular fragment library determination method and device and molecular segmentation method and device. The molecular fragment library determination method comprises the steps: acquiring a molecular data set; cutting molecules in the molecular data set to obtain a plurality of molecular fragments and an initial segmentation probability of each molecular fragment; updating the initial segmentation probability of each molecular fragment according to a preset algorithm to obtain a target segmentation probability of the molecular fragment; and determining a set of molecular fragments of which the target segmentation probabilities meet a preset condition as a molecular fragment library. According to the method, the molecules in the molecular data set are segmented to obtain the multiple molecular fragments and the corresponding initial segmentation probabilities, and the initial segmentation probabilities are updated by using the preset algorithm, so that the obtained probabilities of the molecular fragments are more accurate, and thus, the molecules are conveniently segmented by using the molecular fragment library.

Description

technical field [0001] The invention relates to the technical field of artificial intelligence, in particular to a method for determining a molecular fragment library, a molecular segmentation method and a device. Background technique [0002] The discovery of drug molecules related to the treatment of diseases is the main goal of drug research and the development of the pharmaceutical industry. There are many known drug discovery methods, such as structure-based and mechanism-based drug discovery, combinatorial chemistry-based and high-throughput screening. drug discovery, etc. Currently, drug discovery based on molecular fragments is on the rise. With the rise of drug discovery based on molecular fragments, molecular fragments are also being widely concerned, and molecular cleavage is particularly important to obtain molecular fragments. [0003] The molecular cutting method in the related art is usually cut according to the angle of molecular synthesis. The specific met...

AI Technical Summary

Problems solved by technology

[0004] Therefore, the technical problem to be solved by the present invention is to overcome the defect of inaccurate molecular segmentation caused by segmentation based on human experience in the prior art, thereby providing a method for determining a molecular fragment library, a molecular segmentation method and a device

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