Construction of a generic reaction knowledge base by reaction data mining

Wang, Ke; Wang, Lisha; Yuan, Qiong; Shiwei, Luo; Yao, Jianhua; Yuan, Shuofeng; Chun, Zheng; Brandt, Josef

doi:10.1016/s1093-3263(00)00102-9

Cited by 12 publications

(10 citation statements)

References 24 publications

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“…Although such libraries can be constructed by hand (25), automated extraction is an effective and labor-saving alternative (4,5,26,27). Such systems determine molecular substructures that are modified in the same manner across many different syntheses.…”

Section: Discussionmentioning

confidence: 99%

SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents

Heifets

Jurišica

2011

Nucleic Acids Research

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The patent literature is a rich catalog of biologically relevant chemicals; many public and commercial molecular databases contain the structures disclosed in patent claims. However, patents are an equally rich source of metadata about bioactive molecules, including mechanism of action, disease class, homologous experimental series, structural alternatives, or the synthetic pathways used to produce molecules of interest. Unfortunately, this metadata is discarded when chemical structures are deposited separately in databases. SCRIPDB is a chemical structure database designed to make this metadata accessible. SCRIPDB provides the full original patent text, reactions and relationships described within any individual patent, in addition to the molecular files common to structural databases. We discuss how such information is valuable in medical text mining, chemical image analysis, reaction extraction and in silico pharmaceutical lead optimization. SCRIPDB may be searched by exact chemical structure, substructure or molecular similarity and the results may be restricted to patents describing synthetic routes. SCRIPDB is available at http://dcv.uhnres.utoronto.ca/SCRIPDB.

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Section: Discussionmentioning

confidence: 99%

SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents

Heifets

Jurišica

2011

Nucleic Acids Research

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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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“…In the case of combinatorial catalysis, the large number of variables in play and the application of complex optimization algorithms for the experimental design make difficult the direct human interpretation of data derived from high-throughput experimentation. Data mining techniques allow thorough analysis of raw multidimensional data [65][66][67][68][69] in such a way that knowledge can be systematically extracted, establishing multifactor relationships and patterns amongst input variables (catalyst composition, preparation and reaction conditions), output variables (catalyst characterization and catalytic performance) and theoretical parameters of the catalyst components. Hereafter, this available knowledge could be applied to design a new subset of materials to be screened in a more intelligent and rational way [65,70].…”

Section: Data Miningmentioning

confidence: 99%