Literature DB >> 33526050

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

Kohulan Rajan1, Jan-Mathis Hein2, Christoph Steinbeck1, Achim Zielesny3.   

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.

Entities:  

Keywords:  CDK; Chemistry Development Kit; Descriptor; Machine learning; Molecule set comparison

Year:  2021        PMID： 33526050      PMCID： PMC7852119          DOI： 10.1186/s13321-021-00485-4

Source DB:  PubMed          Journal:  J Cheminform        ISSN： 1758-2946            Impact factor:   5.514


  7 in total

Review 1.  Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.

Authors:  Christoph Steinbeck; Christian Hoppe; Stefan Kuhn; Matteo Floris; Rajarshi Guha; Egon L Willighagen
Journal:  Curr Pharm Des       Date:  2006       Impact factor: 3.116

2.  Interactive exploration of chemical space with Scaffold Hunter.

Authors:  Stefan Wetzel; Karsten Klein; Steffen Renner; Daniel Rauh; Tudor I Oprea; Petra Mutzel; Herbert Waldmann
Journal:  Nat Chem Biol       Date:  2009-06-28       Impact factor: 15.040

3.  DataWarrior: an open-source program for chemistry aware data visualization and analysis.

Authors:  Thomas Sander; Joel Freyss; Modest von Korff; Christian Rufener
Journal:  J Chem Inf Model       Date:  2015-02-02       Impact factor: 4.956

4.  The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics.

Authors:  Christoph Steinbeck; Yongquan Han; Stefan Kuhn; Oliver Horlacher; Edgar Luttmann; Egon Willighagen
Journal:  J Chem Inf Comput Sci       Date:  2003 Mar-Apr

5.  The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.

Authors:  Egon L Willighagen; John W Mayfield; Jonathan Alvarsson; Arvid Berg; Lars Carlsson; Nina Jeliazkova; Stefan Kuhn; Tomáš Pluskal; Miquel Rojas-Chertó; Ola Spjuth; Gilleain Torrance; Chris T Evelo; Rajarshi Guha; Christoph Steinbeck
Journal:  J Cheminform       Date:  2017-06-06       Impact factor: 5.514

6.  Scaffold Hunter: a comprehensive visual analytics framework for drug discovery.

Authors:  Till Schäfer; Nils Kriege; Lina Humbeck; Karsten Klein; Oliver Koch; Petra Mutzel
Journal:  J Cheminform       Date:  2017-05-11       Impact factor: 5.514

7.  Efficient ring perception for the Chemistry Development Kit.

Authors:  John W May; Christoph Steinbeck
Journal:  J Cheminform       Date:  2014-01-30       Impact factor: 5.514
  7 in total

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