Sensitivity analysis algorithm for computer-aided pilot drug optimization design

Abstract

The invention discloses a sensitivity analysis algorithm for computer-aided pilot drug optimization design. The method comprises receptor-based drug design and ligand-based drug design; the receptor-based drug design comprises molecular docking, and is a virtual operation of recognizing, adapting and combining a small molecular compound ligand to a biomacromolecule receptor; the design aims at discovering small molecule compounds matched with receptor binding sites, screening seedling heads and lead compounds from a virtual library, mutually recognizing receptors and drug molecules through space matching and energy matching to form molecular complexes, and predicting the operation process of the structure of the complexes. The computer-aided drug design is utilized, a computer serves as anoperation interface and an auxiliary means, the technologies of computational chemistry, molecular graphics, statistics, databases and the like are utilized, interaction between drugs and receptors is studied, new bioactive molecules are found and designed, and convenience is provided for finding and optimizing synthesis of lead compounds.

Description

technical field [0001] The invention relates to the technical field of biomedicine, in particular to a sensitivity analysis algorithm for computer-aided lead drug optimization design. Background technique [0002] In the field of biomedicine, it is very important to quickly predict the relationship between the change of the molecular structure of the lead drug and its affinity with the target protein for the optimization of the lead drug; [0003] At present, researchers in medicinal chemistry and computational chemistry can only rely on their experience to estimate the consequences of structural changes. Such estimates are often error-prone because changes in drug structure will have multiple and mutually restrictive effects. , the results are often unexpected and difficult to predict. Therefore, the present invention proposes a sensitivity analysis algorithm for computer-aided lead drug optimization design to solve the problems existing in the prior art. Contents of the ...

AI Technical Summary

Problems solved by technology

[0003] At present, researchers in medicinal chemistry and computational chemistry can only rely on their experience to estimate the consequences of structural changes. Such estimates are often error-prone because changes in drug structure will have multiple and mutually restrictive effects. , the results are often unexpected and difficult to predict. Therefore, the present invention proposes a sensitivity analysis algorithm for computer-aided lead drug optimization design to solve the problems in the prior art