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Lead compound discovery and synthesis method based on quantum group intelligent optimization

A lead compound, intelligent optimization technology, applied in chemical statistics, chemical property prediction, chemical machine learning and other directions, can solve the problems of limited effect, low accuracy, low lead compound discovery efficiency, etc., to achieve high accuracy and success The effect of high rate and time complexity reduction

Active Publication Date: 2019-04-02
CHINA THREE GORGES UNIV
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Problems solved by technology

[0009] In order to solve the problems of low efficiency, low accuracy, and limited effect of current lead compound discovery, the present invention provides a lead compound discovery and synthesis method based on quantum swarm intelligence optimization. The method uses quantum swarm intelligence optimization to combine lead compound models, Continuously update drug efficacy and toxicology through training and learning, making it easier to obtain drugs with better efficacy and lower toxicological activity

Method used

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  • Lead compound discovery and synthesis method based on quantum group intelligent optimization
  • Lead compound discovery and synthesis method based on quantum group intelligent optimization
  • Lead compound discovery and synthesis method based on quantum group intelligent optimization

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preparation example Construction

[0036] A lead compound discovery and synthesis method based on quantum swarm intelligence optimization, the specific implementation methods include:

[0037] Step 1, combined prediction of new lead compounds:

[0038] Sub-step 1-1, initial modeling: the database used, preferably a disk array, with a maximum storage capacity of 24TB, 4 6Gb / s SAS ports per controller for external host channels, 12 single-machine disks, and dual SAS controllers , a chassis with 12 hard disk bays, the product weight is less than 20kg; preferably, the database server, the CPU frequency is not lower than 2.1GHz, the intelligent acceleration main frequency is 2.6GHz, the maximum number of CPUs is 4, the process technology is 14nm, and the third-level cache 30MB, bus specification QPI 8GT / s, CPU core 12 cores (Magny-Cours), CPU thread number 24 threads, motherboard expansion slot up to 6 PCIe, memory type DDR4, memory capacity 32GB, memory standard 2×16G 2400T- R DDR4, the number of memory slots is 4...

specific Embodiment approach

[0043] The specific implementation method includes: analyzing the information data corresponding to the pathological state of the active ingredient group, conformation, three-dimensional structure, energy and other physical, chemical and optical properties of existing therapeutic drugs in normal cells, and analyzing the mechanism of action of signaling molecules Or the data of the working mechanism of the diseased cells in the normal state; analyze the information data of the diseased cells in certain pathological symptoms, use molecular probes to detect how simple molecules or fragments combine with the active sites of biological macromolecules, and record molecular probes The data information obtained during the needle interaction process; through the analysis of the interaction between molecules or fragments and the active sites of biomacromolecules, the possible binding positions of these molecules or fragments in the active sites and the change of free energy during binding...

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Abstract

A lead compound discovery and synthesis method based on quantum group intelligent optimization comprises the steps of 1, performing combinatory prediction on a new lead compound, initializing modeling, confirming a target, and carrying out quantum screening; 2, performing activity evaluation and quantum group intelligent optimization, to be specific, establishing a training set and a test set, training a quantum group, and calculating correct rate of the test set; 3, optimizing pharmaceutical effect, and eliminating toxicological activity; 4, carrying out animal and clinical experiments. The lead compound is constructed by quantum group intelligent optimization; active ingredients mainly including chemical ingredients and effective ingredients mainly including pharmacologically active ingredients are described accurately; success rate of new drug design by quantum screening and quantum group intelligent optimization is higher; the design cost of new drugs can be greatly reduced; a quantum group intelligent optimization model is suitable for performing lead compound simulation experiments on a computer more truly; the truer drug design model and method can be provided through the combination of animal and clinical experiments.

Description

technical field [0001] The invention relates to the fields of lead compounds and computer-aided drug design, in particular to a method for discovering and synthesizing lead compounds based on quantum swarm intelligence optimization. Background technique [0002] Since the birth of human beings, the development and testing of new drugs has been an extremely time-consuming, laborious, expensive, and risky process. According to official statistics, it usually takes an average of more than ten years of research and development time and more than one billion US dollars in research and development costs to launch a new drug into the market. With the rapid development of computer and information technology, people try to use computer technology to assist in the development of new drugs, improve the success rate of new drug research and development and reduce its cost. On October 5, 1981, the American "Fortune" magazine published the paper "Next Industrial Revolution: Designing Dru...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/30G16C20/60G16C20/70G16C20/90
Inventor 蔡政英张银银刘文
Owner CHINA THREE GORGES UNIV
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