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Lead compound optimization method based on pharmaceutical chemistry conversion rule

A technology of lead compounds and medicinal chemistry, applied in the field of lead compound optimization based on transformation rules of medicinal chemistry, can solve problems such as few predefined transformation rule libraries

Pending Publication Date: 2021-11-26
CENT SOUTH UNIV
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Problems solved by technology

However, in the process of applying transformation rules to optimize molecules, few libraries of predefined transformation rules are available, usually relying on medicinal chemists to define or randomly generate

Method used

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  • Lead compound optimization method based on pharmaceutical chemistry conversion rule
  • Lead compound optimization method based on pharmaceutical chemistry conversion rule
  • Lead compound optimization method based on pharmaceutical chemistry conversion rule

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Embodiment Construction

[0041] In order to make the object, technical solution and advantages of the present invention clearer, the present invention will be further described in detail below in conjunction with the accompanying drawings and embodiments. It should be understood that the specific embodiments described here are only used to explain the present invention, not to limit the present invention.

[0042] Such as figure 1 As shown, in the embodiment of the present invention, a flowchart of a method for optimizing a lead compound based on chemical transformation of a drug is proposed, taking the PARP1 target as an example, such as figure 2 The flowchart shown.

[0043] Step S101, acquiring historical experimental data of the target to be analyzed, the historical experimental data includes multiple active compounds and their structural parameters, activity data and water solubility data of the target to be analyzed, and inactive data sets.

[0044]In the embodiment of the present invention, ...

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Abstract

The invention belongs to the technical field of computer-aided drug design, and particularly relates to a lead compound optimization method based on a pharmaceutical chemical conversion rule. The method comprises the following steps: acquiring historical experimental data of a target spot to be analyzed, and acquiring a conversion library according to the historical experimental data through a QSAR-assisted-MMPA method; obtaining a to-be-modified compound structure, applying the conversion rule of the conversion library to the to-be-modified compound structure, and obtaining an optimal molecule according to a preset screening method. The method has feasibility and reliability through conversion of amplification experiment data and optimization of a compound structure through cyclic design, synthesis and biological testing, and can obtain a multi-target optimized compound with expected chemical, physical or structured characteristics.

Description

technical field [0001] The invention belongs to the technical field of computer-aided drug design, in particular to a method for optimizing a lead compound based on chemical transformation rules of drugs. Background technique [0002] In order to improve the success rate of drug discovery and speed up the process of drug development, computer design methods are widely used to provide decision support for molecular drug design. [0003] In the prior art, there are mainly two methods for drug design using computer methods: (1) de novo design method, which generates new molecules through calculations, and then uses virtual screening programs to screen the generated new compounds to obtain candidates that meet the criteria. compounds, however, given the huge space of estimated drug-like molecules (1023-1060), a complete search or enumeration in this space is computationally infeasible. (2) Methods for automatically applying medicinal chemistry "transition rules" to generate new...

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Application Information

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IPC IPC(8): G16C20/50G16C20/70
CPCG16C20/50G16C20/70Y02P90/30
Inventor 曹东升杨梓宜
Owner CENT SOUTH UNIV
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