ChemCloser:一个基于路径与片段匹配的药物设计软件

ChemCloser:A Drug Designing Software Based on Route and Fragment Matching

根据先导化合物设计“me-too”药物可以显著降低新药开发的难度,提高开发效率和成功率。如何确切把握先导化合物的空间结构,设计结构新颖、价键合理、空间结构与先导化合物相同或相似的骨架是设计“me-too”药物的关键问题。设计并编写了一个可以提取结构式的长链,用已知的简单片段对长链进行匹配,最后进行拼接的全新药物骨架设计软件:ChemCloser。该软件能为研究人员提供结构合理、与先导化合物具有相同或相似的空间结构的所有核心骨架。

New drug design is a huge project,and the failure rate is very high.On the basis of the existing active compounds,the design of"me-too"drugs can increase the success rate.The lead compound can provide the same or similar spatial structure as the original active compound,and a novel skeleton.However,the skeleton of the lead compounds needn't have good physicochemical properties.Designing"me-too"drugs based on lead compounds can significantly reduce the difficulty of new drug development and improve the development efficiency and success rate.How to accurately grasp the spatial structure of the lead compounds,designing a novel structure,a reasonable valence bond,and a skeleton with the same or similar spatial structure as the lead compound are the key issues for the design of"me-too"drugs.We design and write an automated new drug skeleton design software based on the extraction of structural long chains,fragment matching and splicing:ChemCloser.The software can provide researchers with all core frameworks with reasonable structure and the same or similar spatial structure as the lead compounds.Researchers may find frameworks with novel structures,good physical properties and stable chemical properties in these core frameworks.After splicing pharmacodynamic groups on these skeletons,it can produce the same or similar biological activity as the original active compound.