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

A technology for diversity analysis and chemical structure, applied in the field of chemical structure diversity analysis, can solve time-consuming and other problems

Inactive Publication Date: 2012-05-02
KMS MEDITECH
View PDF4 Cites 5 Cited by
  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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

Method used

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
View more

Image

Smart Image Click on the blue labels to locate them in the text.
Viewing Examples
Smart Image
  • Diversity analysis method based on chemical structure with CPU (Central Processing Unit) acceleration
  • Diversity analysis method based on chemical structure with CPU (Central Processing Unit) acceleration
  • Diversity analysis method based on chemical structure with CPU (Central Processing Unit) acceleration

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0028] figure 1 is a schematic diagram of the hardware architecture for implementing the GPU-accelerated chemical structure diversity analysis method according to an embodiment of the present invention. The hardware architecture includes an input device, a display device, a main memory, a frame buffer, a storage device, a central processing unit, and a graphics processing unit. Each piece of hardware is connected to each other through the system bus to transmit information.

[0029] The central processing unit and the graphic processing unit are the cores of data processing in the chemical structure database comparison method, and are responsible for processing and computing all data read or generated during the chemical structure database comparison process. The bus is responsible for all data exchange. The main memory is used to store the programs in the execution state and the data that the CPU needs to process or process. The frame buffer is used to store data that the ...

Embodiment 2

[0050] Figure 10 A flow chart of selecting compounds with a chemical structure similarity greater than 80% from chemical structure database B according to the chemical structure database A of the GPU-accelerated chemical structure diversity analysis method of the present invention (lead compound screening problem) is given. In this embodiment, the chemical structure database A contains 2 chemical structures (lead chemicals), and the chemical structure database B contains 20 chemical structures. The specific process is as follows: in step 1003, according to Figure 5 According to the process, the two structures in the chemical structure database A are decomposed to generate CEEDTFs for each structure, so there are two CEEDTFs for the two structures. In step 1007, according to Figure 7 In the process, two CEEDTFs are compared with the CEEDTFs template to generate two sets of binary data. In step 1005 and step 1009, the operations of steps 1003 and 1007 are also performed on...

Embodiment 3

[0057] Figure 11 According to the chemical structure database A of the GPU-accelerated chemical structure diversity analysis method of the present invention, select compounds whose chemical structure similarity is less than 80% from the chemical structure database B (purchase new compounds or expand the existing chemical structure database problem) flowchart. Among them, the chemical structure database A contains 74 chemical structures, which is an existing database. Now I want to expand it, and select the chemical structure similarity with database A from the chemical structure database B (including 249 chemical structures) (here, the similarity between a chemical structure and a chemical structure database means that the chemical structure and the database The maximum value of the similarity of each chemical structure in ) is less than 80% of the compounds are put into the database A. The specific process is as follows: (1) decompose the 74 structures in the chemical stru...

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

PUM

No PUM Login to view more

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...

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

Application Information

Patent Timeline
no application Login to view more
Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00G06F17/30
Inventor 徐峻严鑫
Owner KMS MEDITECH
Who we serve
  • R&D Engineer
  • R&D Manager
  • IP Professional
Why Eureka
  • Industry Leading Data Capabilities
  • Powerful AI technology
  • Patent DNA Extraction
Social media
Try Eureka
PatSnap group products

Browse by: Latest US Patents, China's latest patents, Technical Efficacy Thesaurus, Application Domain, Technology Topic.

© 2024 PatSnap. All rights reserved.Legal|Privacy policy|Modern Slavery Act Transparency Statement|Sitemap