Databases of Chemical Reactions

Zaß, Engelbert

doi:10.1002/9783527618279.ch24

Cited by 7 publications

(4 citation statements)

References 23 publications

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“…Most of the databases of chemical reactions and compounds are from bench chemistry, RxnTyp1, and many databases are available. [12,[26][27][28][29][30] The world's largest organic chemical reaction databases are CAS reactions [27] and Beilstein, [28] which contain approximately 150 million and 10 million reactions, respectively. The Beilstein database can be currently accessed from Reaxys.…”

Section: Quality and Quantity Of Datamentioning

confidence: 99%

Can AI Help Improve Water Quality? Towards the Prediction of Degradation of Micropollutants in Wastewater.

Satoh

Hafner

Hutter

et al. 2023

Chimia

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Micropollutants have become a serious environmental problem by threatening ecosystems and the quality of drinking water. This account investigates if advanced AI can be used to find solutions for this problem. We review background, the challenges involved, and the current state-of-the-art of quantitative structure-biodegradation relationships (QSBR). We report on recent progress combining experiment, quantum chemistry (QC) and chemoinformatics, and provide a perspective on potential future uses of AI technology to help improve water quality.

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Section: Quality and Quantity Of Datamentioning

confidence: 99%

Can AI Help Improve Water Quality? Towards the Prediction of Degradation of Micropollutants in Wastewater.

Satoh

Hafner

Hutter

et al. 2023

Chimia

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“…Together with compound databases, reactions databases are included: CASREACT, Current Chemical Reactions (CCR), SPRESI and its derived ChemReact with unique reaction types, Science of Synthesis, and ChemInform Reaction Library and Selected Organic Reactions Database (SORD) . Other more specialized resources containing reaction information include eROS for reagents and catalysts searching, and Comprehensive Heterocyclic Chemistry (CHC) and Synthetic Reaction Updates, a literature updating service with recent developments in synthetic organic chemistry and others reviewed by Zass . CASREACT and the reactions accessed by the search platform Reaxys are the most prominent repositories of chemical reactions, with over 78.4 million single- and multistep reactions and over 42 million reactions, respectively.…”

Section: Chemical Knowledgebasesmentioning

confidence: 99%

“…598 Other more specialized resources containing reaction information include eROS 599 for reagents and catalysts searching, and Comprehensive Heterocyclic Chemistry (CHC) 600 and Synthetic Reaction Updates, 601 a literature updating service with recent developments in synthetic organic chemistry and others reviewed by Zass. 602 CASREACT and the reactions accessed by the search platform Reaxys are the most prominent repositories of chemical reactions, with over 78.4 million single-and multistep reactions and over 42 million reactions, respectively.…”

Section: Chemical Reviewsmentioning

confidence: 99%

Information Retrieval and Text Mining Technologies for Chemistry

et al. 2017

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Efficient access to chemical information contained in scientific literature, patents, technical reports, or the web is a pressing need shared by researchers and patent attorneys from different chemical disciplines. Retrieval of important chemical information in most cases starts with finding relevant documents for a particular chemical compound or family. Targeted retrieval of chemical documents is closely connected to the automatic recognition of chemical entities in the text, which commonly involves the extraction of the entire list of chemicals mentioned in a document, including any associated information. In this Review, we provide a comprehensive and in-depth description of fundamental concepts, technical implementations, and current technologies for meeting these information demands. A strong focus is placed on community challenges addressing systems performance, more particularly CHEMDNER and CHEMDNER patents tasks of BioCreative IV and V, respectively. Considering the growing interest in the construction of automatically annotated chemical knowledge bases that integrate chemical information and biological data, cheminformatics approaches for mapping the extracted chemical names into chemical structures and their subsequent annotation together with text mining applications for linking chemistry with biological information are also presented. Finally, future trends and current challenges are highlighted as a roadmap proposal for research in this emerging field.

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“…For this reason, efforts have been made to classify databases concerning their search reaction information. The criteria that have been established are the following [ 56 ]. Each reaction is an individual record in the database (detailed and graphical).…”

Section: Chemical Reactionsmentioning

confidence: 99%

Chemoinformatics-based enumeration of chemical libraries: a tutorial

2020

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Virtual compound libraries are increasingly being used in computer-assisted drug discovery applications and have led to numerous successful cases. This paper aims to examine the fundamental concepts of library design and describe how to enumerate virtual libraries using open source tools. To exemplify the enumeration of chemical libraries, we emphasize the use of pre-validated or reported reactions and accessible chemical reagents. This tutorial shows a step-by-step procedure for anyone interested in designing and building chemical libraries with or without chemoinformatics experience. The aim is to explore various methodologies proposed by synthetic organic chemists and explore affordable chemical space using open-access chemoinformatics tools. As part of the tutorial, we discuss three examples of design: a Diversity-Oriented-Synthesis library based on lactams, a bis-heterocyclic combinatorial library, and a set of target-oriented molecules: isoindolinone based compounds as potential acetylcholinesterase inhibitors. This manuscript also seeks to contribute to the critical task of teaching and learning chemoinformatics.

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Databases of Chemical Reactions

Cited by 7 publications

References 23 publications

Can AI Help Improve Water Quality? Towards the Prediction of Degradation of Micropollutants in Wastewater.

Can AI Help Improve Water Quality? Towards the Prediction of Degradation of Micropollutants in Wastewater.

Information Retrieval and Text Mining Technologies for Chemistry

Chemoinformatics-based enumeration of chemical libraries: a tutorial

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