【摘要】 提出了分子结构搜索的新方法即分子路径,不仅包括了配体所应该具备的原子(官能团),还包含了所需要的支撑结构,优于已有的子结构和指纹法,能够更好地体现药效团的含义,从而大大提高筛选效率。开发了分子路径搜索程序。以INNO-406为例进行搜索实验,显示了新方法的作用。更多还原

【Abstract】 The task for drug discovery is to find out potential ligands from large scale databases effectively.Molecular path is a new method for structural match and is better than substructure because it contains not only atoms or functional groups but also the molecular framework,both of them are necessary for a ligand.A computer program was developed to implement the idea of molecular path.INNO-406 is a tyrosine kinase inhibitor for treating chronic myelogenous leukemia and is used as an example for extracting molecular path and exploring the database for demonstration of the new algorithm.更多还原