文章基本信息

标题：A note on utilising binary features as ligand descriptors
本地全文：下载
作者：Hamse Y. Mussa ; John B. O. Mitchell ; Robert C. Glen 等
期刊名称：Journal of Cheminformatics
印刷版ISSN：1758-2946
电子版ISSN：1758-2946
出版年度：2015
卷号：7
期号：1
页码：58
DOI：10.1186/s13321-015-0105-3
语种：English
出版社：BioMed Central
摘要：It is common in cheminformatics to represent the properties of a ligand as a string of 1’s and 0’s, with the intention of elucidating, inter alia, the relationship between the chemical structure of a ligand and its bioactivity. In this commentary we note that, where relevant but non-redundant features are binary, they inevitably lead to a classifier capable of capturing only a linear relationship between structural features and activity. If, instead, we were to use relevant but non-redundant real-valued features, the resulting predictive model would be capable of describing a non-linear structure-activity relationship. Hence, we suggest that real-valued features, where available, are to be preferred in this scenario.
关键词：Binary descriptors ; Ligand chemical structure ; Linear relationship ; Bernoulli distribution