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

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...

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Detalles Bibliográficos
Autores principales: Rajan, Kohulan, Hein, Jan-Mathis, Steinbeck, Christoph, Zielesny, Achim
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Preliminary Communication
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7852119/
https://www.ncbi.nlm.nih.gov/pubmed/33526050
http://dx.doi.org/10.1186/s13321-021-00485-4
Descripción
Sumario: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. [Image: see text]

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