论文部分内容阅读
虚拟组合衍生程序能够快速地根据选定的取代基生成大量的虚拟分子,问题在于选择什么样的取代基,才更有目的地控制衍生分子,使它们与受体的结合有更大的成功保障。通过统计数据库中蛋白质残基及其对应的配体取代基,就可以根据目标受体的残基情况,选择那些统计频率较高的取代基,这样比随机地选择取代基会更有目的性,设计的配体更有可能与蛋白质残基有效地发生作用。因此,这是一种新型的、基于数据库信息的概率式取代基选择方法,简称SSDI。SSDI用统计概率的方式,回答了组合衍生所面临的选择什么样取代基的问题。
Virtual combinatorial derivatives are capable of rapidly generating a large number of virtual molecules based on selected substituents, the question being which ones are chosen to control the derivative molecules more purposefully and to make them more successful in the binding of the receptors . Through the statistical database of protein residues and their corresponding ligand substituents, according to the target receptor residue, select those with higher statistical frequency of the substituent, so than randomly selected substituents will be more purposeful, The designed ligand is more likely to function effectively with protein residues. Therefore, this is a new type of probabilistic substituent selection method based on database information, referred to as SSDI. SSDI answers the question of what kind of substituents are chosen for combinatorial derivation by means of statistical probabilities.