文章基本信息

标题：Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations
本地全文：下载
作者：Kohulan Rajan ; Jan-Mathis Hein ; Christoph Steinbeck 等
期刊名称：Journal of Cheminformatics
印刷版ISSN：1758-2946
电子版ISSN：1758-2946
出版年度：2021
卷号：13
期号：1
页码：1-5
DOI：10.1186/s13321-021-00485-4
出版社：BioMed Central
摘要：The open rich-client Molecule Set Comparator (MSC) application enables a versatile and fast comparison of large molecule sets with a unique inter-set molecule-to-molecule mapping obtained e.g. by molecular-recognition-oriented machine learning approaches. The molecule-to-molecule comparison is based on chemical descriptors obtained with the Chemistry Development Kit (CDK), such as Tanimoto similarities, atom/bond/ring counts or physicochemical properties like logP. The results are summarized and presented graphically by interactive histogram charts that can be examined in detail and exported in publication quality.
关键词：Molecule set comparison ; Chemistry Development Kit ; CDK ; Descriptor ; Machine learning