Quantum dynamic computation method for lead compounds

A lead compound and calculation method technology, applied in the field of lead compounds, can solve the problems of limited effect, low lead compound discovery efficiency, and low accuracy, and achieve the effects of high accuracy, reduced time complexity, and high success rate

Pending Publication Date: 2019-04-05
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 quantum dynamics calculation method for lead compounds, which uses qua

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  • Quantum dynamic computation method for lead compounds
  • Quantum dynamic computation method for lead compounds
  • Quantum dynamic computation method for lead compounds

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[0063] 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

The invention discloses a quantum dynamic computation method for lead compounds. The quantum dynamic computation method for the lead compounds includes the steps that a quantum dynamic model base of the lead compounds is established; related information of the lead compounds is quantized, and a database of the lead compounds is established; active compounds are discovered at random through quantumscreening; the lead compounds and active ingredients meeting required properties are searched in a database system, true random numbers generated through a quantum dynamic model are combined, and various compound models are established through a quantum screening mechanism; through the quantum dynamic model, mutual effects between active compound molecules and mutual effects between biological cells are established. The chemical effect is checked according to a quantum dynamic evolution mechanism; a synthetic active compound is subjected to a later quantum test simulation experiment, and a quantum dynamic model when compound molecules are combined with target spot protein is established. According to the quantum dynamic computation method for the lead compounds, the mutual effects betweenmolecular structures are subjected to evolution analysis with the quantum dynamic method, and the lead compounds corresponding to some pathologic structure can be obtained at higher accuracy and lower cost.

Description

technical field [0001] The invention relates to the fields of lead compounds and computer-aided drug design, in particular to a quantum dynamics calculation method of lead compounds. 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 Drugs by Computer at Merck", which publicly proposed ...

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Application Information

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IPC IPC(8): G16C10/00
Inventor 蔡政英郭胜陈滢潞
Owner CHINA THREE GORGES UNIV
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