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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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
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author Rajan, Kohulan
Hein, Jan-Mathis
Steinbeck, Christoph
Zielesny, Achim
author_facet Rajan, Kohulan
Hein, Jan-Mathis
Steinbeck, Christoph
Zielesny, Achim
author_sort Rajan, Kohulan
collection PubMed
description 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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spelling pubmed-78521192021-02-03 Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations Rajan, Kohulan Hein, Jan-Mathis Steinbeck, Christoph Zielesny, Achim J Cheminform Preliminary Communication 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] Springer International Publishing 2021-02-01 /pmc/articles/PMC7852119/ /pubmed/33526050 http://dx.doi.org/10.1186/s13321-021-00485-4 Text en © The Author(s) 2021 Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated in a credit line to the data.
spellingShingle Preliminary Communication
Rajan, Kohulan
Hein, Jan-Mathis
Steinbeck, Christoph
Zielesny, Achim
Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations
title Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations
title_full Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations
title_fullStr Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations
title_full_unstemmed Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations
title_short Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations
title_sort molecule set comparator (msc): a cdk-based open rich‐client tool for molecule set similarity evaluations
topic Preliminary Communication
url 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
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