Diversity analysis method based on chemical structure with CPU (Central Processing Unit) acceleration

Abstract

The invention relates to a diversity analysis method based on a chemical structure with CPU (Central Processing Unit) acceleration. The method comprises the following steps of: (a) reading data in chemical structure linked lists in a query library and an inquired library in memory equipment into a main memory; (b) respectively resolving the data as a tree topology sub map set of chemical environment coding of the query library and the inquired library, and storing the tree topology sub map set in the main memory; (c) respectively comparing the tree topology sub map set of chemical environment coding of the query library and the inquired library with a tree topology sub map template, respectively generating binary data for the query library and the inquired library, and storing the binary data in the main memory; (d) transmitting the binary data in the query library and the inquired library to frame caching from the main memory; (e) reading the binary data in the query library and the inquired library from the frame caching by the CPU, and calculating both similarity value by the CPU; (f) transmitting the similarity value to the main memory from the frame caching; (g) reading the similarity value from the main memory and outputting the similarity value to the memory equipment by the CPU.

Description

technical field [0001] The present invention generally relates to chemical structure diversity analysis methods. In particular, it relates to a chemical structure diversity analysis method based on graphics processing unit (GPU) acceleration. Background technique [0002] With the maturity and improvement of high-throughput synthesis technology and high-throughput material separation and extraction technology, the scale of chemical structure database has increased from tens of thousands of chemical structures (each chemical structure represents a chemical or compound) Up to now there are millions, even tens of millions of chemical structures. This has brought challenges to the industry in the procurement of novel raw materials, screening and design of lead compounds. For example, if an institution already has 2 million compounds and wants to purchase another 2 million, they will need to avoid not only duplication of individual compounds, but duplication of similar compound...

AI Technical Summary

Problems solved by technology

This solves the time-consuming problem of chemical structure diversity analysis, so that enterprises and scientific research institutions can effectively analyze chemical structure diversity, avoid purchasing a large number of repeated raw materials, increase the reserve of chemical structure diversity, and thus save resources, protect the environment, reduce cost and improve innovation efficiency

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