Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations

Abstract

Abstract 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.

Keywords

• Molecule set comparison
• Chemistry Development Kit
• CDK
• Descriptor
• Machine learning