Literature DB >> 2211887

Automated conformational analysis and structure generation: algorithms for molecular perception.

A R Leach1, D P Dolata, K Prout.   

Abstract

Many methodologies for performing automated conformational analysis require some means of "perceiving" a molecule to determine features of interest. Algorithms for finding rings, bond orders, and stereocenters and detecting the presence of substructural fragments have been developed. These algorithms are described, emphasizing their importance in conformational analysis.

Mesh：

Year:  1990        PMID： 2211887     DOI： 10.1021/ci00067a017

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN： 0095-2338


  5 in total

1.  Similarity screening of molecular data sets.

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3.  Automated simultaneous assignment of bond orders and formal charges.

Authors:  Ivan D Welsh; Jane R Allison
Journal:  J Cheminform       Date:  2019-03-06       Impact factor: 5.514

4.  Constitutional, configurational and conformational analysis of transition metal coordination complexes.

Authors:  A R Leach
Journal:  J Comput Aided Mol Des       Date:  1993-04       Impact factor: 3.686

5.  AceDRG: a stereochemical description generator for ligands.

Authors:  Fei Long; Robert A Nicholls; Paul Emsley; Saulius Graǽulis; Andrius Merkys; Antanas Vaitkus; Garib N Murshudov
Journal:  Acta Crystallogr D Struct Biol       Date:  2017-02-01       Impact factor: 7.652
  5 in total

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