Literature DB >> 20372974

Tautomerism in chemical information management systems.

Wendy A Warr1.   

Abstract

Tautomerism has an impact on many of the processes in chemical information management systems including novelty checking during registration into chemical structure databases; storage of structures; exact and substructure searching in chemical structure databases; and depiction of structures retrieved by a search. The approaches taken by 27 different software vendors and database producers are compared. It is hoped that this comparison will act as a discussion document that could ultimately improve databases and software for researchers in the future.

Mesh：

Year:  2010        PMID： 20372974     DOI： 10.1007/s10822-010-9338-4

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


  8 in total

1.  Advanced exact structure searching in large databases of chemical compounds.

Authors:  Sergey V Trepalin; Andrey V Skorenko; Konstantin V Balakin; Anatoly F Nasonov; Stanley A Lang; Andrey A Ivashchenko; Nikolay P Savchuk
Journal:  J Chem Inf Comput Sci       Date:  2003 May-Jun

2.  Annular tautomerism: experimental observations and quantum mechanics calculations.

Authors:  Aurora J Cruz-Cabeza; Adrian Schreyer; William R Pitt
Journal:  J Comput Aided Mol Des       Date:  2010-04-03       Impact factor: 3.686

3.  Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution.

Authors:  Jeremy R Greenwood; David Calkins; Arron P Sullivan; John C Shelley
Journal:  J Comput Aided Mol Des       Date:  2010-03-31       Impact factor: 3.686

4.  The impact of tautomer forms on pharmacophore-based virtual screening.

Authors:  Frank Oellien; Jörg Cramer; Carsten Beyer; Wolf-Dietrich Ihlenfeldt; Paul M Selzer
Journal:  J Chem Inf Model       Date:  2006 Nov-Dec       Impact factor: 4.956

5.  Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules.

Authors:  John C Shelley; Anuradha Cholleti; Leah L Frye; Jeremy R Greenwood; Mathew R Timlin; Makoto Uchimaya
Journal:  J Comput Aided Mol Des       Date:  2007-09-27       Impact factor: 3.686

6.  Chemical Abstracts Service Chemical Registry System. 10. Registration of substances from pre-1965 indexes of Chemical Abstracts.

Authors:  K A Hamill; R D Nelson; G G Vander Stouw; R E Stobaugh
Journal:  J Chem Inf Comput Sci       Date:  1988-11

7.  Chemical Abstracts Service Chemical Registry System. 11. Substance-related statistics: update and additions.

Authors:  R E Stobaugh
Journal:  J Chem Inf Comput Sci       Date:  1988-11

8.  Tautomerism in large databases.

Authors:  Markus Sitzmann; Wolf-Dietrich Ihlenfeldt; Marc C Nicklaus
Journal:  J Comput Aided Mol Des       Date:  2010-05-29       Impact factor: 3.686
  8 in total
  10 in total

1.  pK(a) based protonation states and microspecies for protein-ligand docking.

Authors:  Tim ten Brink; Thomas E Exner
Journal:  J Comput Aided Mol Des       Date:  2010-09-30       Impact factor: 3.686

2.  Many InChIs and quite some feat.

Authors:  Wendy A Warr
Journal:  J Comput Aided Mol Des       Date:  2015-06-17       Impact factor: 3.686

3.  Assessment of tautomer distribution using the condensed reaction graph approach.

Authors:  T R Gimadiev; T I Madzhidov; R I Nugmanov; I I Baskin; I S Antipin; A Varnek
Journal:  J Comput Aided Mol Des       Date:  2018-01-29       Impact factor: 3.686

Review 4.  Chemical databases: curation or integration by user-defined equivalence?

Authors:  Anne Hersey; Jon Chambers; Louisa Bellis; A Patrícia Bento; Anna Gaulton; John P Overington
Journal:  Drug Discov Today Technol       Date:  2015-03-11

5.  Pattern-free generation and quantum mechanical scoring of ring-chain tautomers.

Authors:  Daniel S Levine; Mark A Watson; Leif D Jacobson; Claire E Dickerson; Haoyu S Yu; Art D Bochevarov
Journal:  J Comput Aided Mol Des       Date:  2020-08-24       Impact factor: 3.686

6.  Enumeration of ring-chain tautomers based on SMIRKS rules.

Authors:  Laura Guasch; Markus Sitzmann; Marc C Nicklaus
Journal:  J Chem Inf Model       Date:  2014-09-09       Impact factor: 4.956

7.  XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement.

Authors:  Oleg Borbulevych; Roger I Martin; Ian J Tickle; Lance M Westerhoff
Journal:  Acta Crystallogr D Struct Biol       Date:  2016-03-30       Impact factor: 7.652

8.  PubChem chemical structure standardization.

Authors:  Volker D Hähnke; Sunghwan Kim; Evan E Bolton
Journal:  J Cheminform       Date:  2018-08-10       Impact factor: 5.514

9.  Interoperable chemical structure search service.

Authors:  Miroslav Kratochvíl; Jiří Vondrášek; Jakub Galgonek
Journal:  J Cheminform       Date:  2019-06-28       Impact factor: 5.514

10.  Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples.

Authors:  Laura Guasch; Waruna Yapamudiyansel; Megan L Peach; James A Kelley; Joseph J Barchi; Marc C Nicklaus
Journal:  J Chem Inf Model       Date:  2016-10-16       Impact factor: 4.956
  10 in total

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