Status and future developments of reaction databases and online retrieval systems

Barth, Andreas

doi:10.1021/ci00068a007

Cited by 17 publications

(17 citation statements)

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“…76,84 Database systems for the handling of chemical reactions did not become widely available until the mid-1980s, 85 almost two decades after the implementation of the first inhouse database systems for chemical molecules. Early systems permitted structure and substructure searches to be carried out on the reacting molecules and/or the reaction centers, i.e., those parts of the reacting molecules where the substructural transformation had taken place, but it was not long before facilities were introduced for reaction similarity searching, 86 in which similarities are calculated between pairs of reactions rather than between pairs of molecules as in a conventional similarity searching system. An early example of a reaction similarity measure was included in the REACCS software package.…”

Section: Applications Of Similarity Searchingmentioning

confidence: 99%

Chemical Similarity Searching

Willett

and

Downs

1998

J. Chem. Inf. Comput. Sci.

1,639

1,643

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This paper reviews the use of similarity searching in chemical databases. It begins by introducing the concept of similarity searching, differentiating it from the more common substructure searching, and then discusses the current generation of fragment-based measures that are used for searching chemical structure databases. The next sections focus upon two of the principal characteristics of a similarity measure: the coefficient that is used to quantify the degree of structural resemblance between pairs of molecules and the structural representations that are used to characterize molecules that are being compared in a similarity calculation. New types of similarity measure are then compared with current approaches, and examples are given of several applications that are related to similarity searching.

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Section: Applications Of Similarity Searchingmentioning

confidence: 99%

Chemical Similarity Searching

Willett

and

Downs

1998

J. Chem. Inf. Comput. Sci.

1,639

1,643

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“…The initial MCS‐based work at Sheffield led to a number of commercial reaction database systems,10 some of which are still in use: REACCS (later, part of Isentris and ISIS from Accelrys)11 CASREACT from CAS,39–40 and Beilstein CrossFire41 which was succeeded by Elsevier’s workflow solution Reaxys42 in 2009.…”

Section: Reaction Database Systems and Reaction Databasesmentioning

confidence: 99%

A Short Review of Chemical Reaction Database Systems, Computer‐Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility

Warr

2014

Molecular Informatics

137

125

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This article is the text for a pedagogical lecture to be given at the Strasbourg Summer School in Chemoinformatics in June 2104. It covers a very wide range of reaction topics including structure and reaction representation, reaction centers, atom-to-atom mapping, reaction retrieval systems, computer-aided synthesis design, retrosynthesis, reaction prediction and synthetic feasibility. In the time available the coverage of each topic can only be cursory; the main usefulness of this article to the research community is the extensive bibliography.

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“…In the framework of the computer-aided synthetic and retrosynthetic analysis, central role belongs to the concept of generic reactions that represent certain common reaction patterns [1,[29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45]. Usually it is necessary to take into account several levels of specificity and generalization.…”

Section: Development Of Approaches and Software Modules For Automatedmentioning

confidence: 99%

Computer-Aided Synthesis Design of Energetic Compounds

Palyulin¹

2008

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Status and future developments of reaction databases and online retrieval systems

Cited by 17 publications

References 1 publication

Chemical Similarity Searching

Chemical Similarity Searching

A Short Review of Chemical Reaction Database Systems, Computer‐Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility

Computer-Aided Synthesis Design of Energetic Compounds

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