Literature DB >> 12510884

Maximum common subgraph isomorphism algorithms for the matching of chemical structures.

John W Raymond1, Peter Willett.   

Abstract

The maximum common subgraph (MCS) problem has become increasingly important in those aspects of chemoinformatics that involve the matching of 2D or 3D chemical structures. This paper provides a classification and a review of the many MCS algorithms, both exact and approximate, that have been described in the literature, and makes recommendations regarding their applicability to typical chemoinformatics tasks.

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Year:  2002        PMID： 12510884     DOI： 10.1023/a:1021271615909

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  6 in total

1.  Heuristics for similarity searching of chemical graphs using a maximum common edge subgraph algorithm.

Authors:  John W Raymond; Eleanor J Gardiner; Peter Willett
Journal:  J Chem Inf Comput Sci       Date:  2002 Mar-Apr

2.  Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases.

Authors:  John W Raymond; Peter Willett
Journal:  J Comput Aided Mol Des       Date:  2002-01       Impact factor: 3.686

3.  Molecular structure matching by simulated annealing. III. The incorporation of null correspondences into the matching problem.

Authors:  M T Barakat; P M Dean
Journal:  J Comput Aided Mol Des       Date:  1991-04       Impact factor: 3.686

4.  Optimization by simulated annealing.

Authors:  S Kirkpatrick; C D Gelatt; M P Vecchi
Journal:  Science       Date:  1983-05-13       Impact factor: 47.728

5.  Detection of distant structural similarities in a set of proteins using a fast graph-based method.

Authors:  I Koch; T Lengauer
Journal:  Proc Int Conf Intell Syst Mol Biol       Date:  1997

6.  A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists.

Authors:  Y C Martin; M G Bures; E A Danaher; J DeLazzer; I Lico; P A Pavlik
Journal:  J Comput Aided Mol Des       Date:  1993-02       Impact factor: 3.686
  6 in total
  40 in total

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2.  GALAHAD: 1. pharmacophore identification by hypermolecular alignment of ligands in 3D.

Authors:  Nicola J Richmond; Charlene A Abrams; Philippa R N Wolohan; Edmond Abrahamian; Peter Willett; Robert D Clark
Journal:  J Comput Aided Mol Des       Date:  2006-10-19       Impact factor: 3.686

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Authors:  Anthony Nicholls; Georgia B McGaughey; Robert P Sheridan; Andrew C Good; Gregory Warren; Magali Mathieu; Steven W Muchmore; Scott P Brown; J Andrew Grant; James A Haigh; Neysa Nevins; Ajay N Jain; Brian Kelley
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10.  Small Molecule Subgraph Detector (SMSD) toolkit.

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