Reverse synthesis analysis method based on quantum recurrent neural network

Abstract

The invention discloses a reverse synthesis analysis method based on a quantum recurrent neural network, and the method comprises the steps: mapping the observable components of a to-be-split drug to a quantum system, and representing the observable components in the form of a density matrix; constructing a quantum recurrent neural network; taking the density matrix as input at different moments, and obtaining an output function related to the existence probability of the corresponding drug composition molecules after passing through a quantum recurrent neural network; obtaining the existence result of the drug composition molecules of the drug by using the target function; the medicine composition molecules are the combination of the observable components, and the combination of the medicine composition molecules forms the medicine; the target function is a measured output function. According to the method, reverse synthesis analysis is simulated by using the quantum recurrent neural network, so that the harsh requirement on a laboratory environment is avoided; compared with a traditional test method, the time for obtaining an accurate result is shorter, and the efficiency is higher.

Description

technical field [0001] The invention relates to the field of drug analysis, in particular to a reverse synthesis analysis method based on quantum cyclic neural network. Background technique [0002] Retrosynthesis analysis is an important method to clone drug molecules and solve the organic synthesis method. Through dismantling drug molecules, the raw material molecules that are often available on the market are obtained. However, in practice, retrosynthesis analysis can even be said to be just a theory. technology, because in the actual operation process, it is necessary to repeatedly disassemble and try the drug molecule to obtain the raw material molecules of the drug molecule, and the proficiency and richness of the relevant knowledge of the experimental operator are relatively high. In addition, the This technology is extremely harsh on the operating conditions of the laboratory, resulting in the inability of most laboratories to fully implement the reverse synthesis te...

AI Technical Summary

Problems solved by technology

[0002] Retrosynthesis analysis is an important method for cloning drug molecules and solving organic synthesis methods. Through the disassembly of drug molecules, the raw material molecules that are often available on the market are obtained. However, in practice, retrosynthesis analysis can even be said to be just a theory. technology, because in the actual operation process, it is necessary to repeatedly disassemble and try the drug molecules to obtain the raw material molecules of the drug molecules, and the proficiency and richness of the relevant knowledge of the experimental operators are relatively high. In addition, the This technology is extremely harsh on the operating conditions of the laboratory, resulting in the inability of most laboratories to fully implement the reverse synthesis technology, so the applicable rate is not high

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