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Substance structure optimization guidance method and system based on structure and pharmacokinetics

A pharmacokinetic and structurally similar technology, applied in neural learning methods, chemical statistics, chemical machine learning, etc., can solve the problems of wasting drug R&D personnel and poor druggability, and achieve the goal of improving the efficiency of structure optimization and enhancing the enthusiasm for R&D. Effect

Active Publication Date: 2020-01-03
FUDAN UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

At present, many candidate compounds have very good activity, but their druggability is very poor. Such candidate compounds will waste more time for drug research and development personnel to optimize their structure. If there is no improvement, they will be abandoned.

Method used

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  • Substance structure optimization guidance method and system based on structure and pharmacokinetics
  • Substance structure optimization guidance method and system based on structure and pharmacokinetics
  • Substance structure optimization guidance method and system based on structure and pharmacokinetics

Examples

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Effect test

Embodiment 1

[0062] This embodiment provides a material structure optimization guidance method based on structure and pharmacokinetic properties, such as figure 1 As shown, including the following methods:

[0063] S1: According to the pharmacophore of the compound to be matched, select several compounds with similar structures, and calculate the molecular descriptors of the compound to be matched and all compounds with similar structures (the calculation process can be calculated by various existing molecular descriptors The calculation of molecular descriptors includes calculation of 2D molecular descriptors, 3D molecular descriptors and molecular fingerprints; specifically, molecular descriptors can be roughly divided into physical and chemical properties, composition, topology, geometry, charge correlation, semi-empirical and thermodynamics Descriptors and molecular type, atom type and bond type descriptors;

[0064] S2: Input the molecular descriptors obtained in step S1 into the compound ...

Embodiment 2

[0090] This embodiment provides a material structure optimization guidance system based on structure and pharmacokinetic properties, including:

[0091] --Molecular descriptor technology module: used to select several compounds with similar structures according to the pharmacophores of the compound to be matched, and calculate the molecular descriptors of the compound to be matched and all compounds with similar structures; the molecular descriptor Descriptors of physical and chemical properties, composition, topology, geometry, charge-related, semi-empirical and thermodynamics, as well as descriptors of molecular type, atom type and bond type;

[0092] --Model calculation module: used to input molecular descriptors (molecular descriptors are physical and chemical properties, composition, topology, geometry, charge-related, semi-empirical and thermodynamic descriptors, as well as molecular type, atom type and bond type descriptors;) In the compound pharmacokinetic model obtained by...

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Abstract

The invention relates to a substance structure optimization guidance method and system based on a structure and pharmacokinetic properties. Ten important properties in chemical synthetic drug analysisare selected, the most similar molecular structure in research and development of commercially available drugs is matched for a compounds according to two factors of properties and structure, and anoptimization process from the molecular structure to a patent medicine is provided to guide structure optimization of new drug compound molecules. By means of the substance structure optimization guidance method and system based on the structure and pharmacokinetic properties, the most similar molecular structure in research and development of commercially available drugs can be matched for the compounds, thereby helping drug research and development personnel compare basic information of the compounds.

Description

Technical field [0001] This application belongs to the technical field of computer-aided drug development in drug research and development, and in particular relates to a method and system for optimizing the structure of a substance based on chemical structure and pharmacokinetic properties. Background technique [0002] The research and development of innovative drugs is an industry with huge capital, long cycle and extremely high risk. According to statistics, on average, only 1 out of 10,000 new chemical entities may eventually become drugs, and the entire process will take 10-12 years and an investment of 1.2-2 billion US dollars. [0003] The drug development process can be roughly divided into 5 steps: 1. Select the seed compound; 2. Screen the lead compound; 3. Lead compound optimization; 4. Develop target candidate compound; 5. The candidate compound becomes a drug after clinical verification. In the early stage of drug research and development, more attention is paid to t...

Claims

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Application Information

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IPC IPC(8): G16C20/50G16C20/70G06N3/08
CPCG16C20/50G16C20/70G06N3/08
Inventor 相小强李敏张政李治纲刘海树蔡卫民田凌浩
Owner FUDAN UNIV
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