Reaxys

Reaxys
Name	Reaxys
Developer	Elsevier
Initial release	2009
Latest release	2020s
Genre	Chemical information database
License	Proprietary

Reaxys is a web-based chemical information database and workflow tool providing experimental data, property values, reaction schemes, and substance records for chemists and related professionals. It aggregates curated content from historical and contemporary sources to support synthesis planning, retrosynthesis, and property prediction, integrating bibliographic and patent literature with reagent and supplier information. The platform is used by academic institutions, pharmaceutical companies, chemical manufacturers, and patent professionals.

Overview

Reaxys combines indexed records from major scientific publishers and patent authorities to present searchable chemical substance entries, reaction sequences, and physical properties. It supports structure-searching, text queries, and bibliographic retrieval across indexed sources such as Elsevier journals, Wiley-VCH publications, Royal Society of Chemistry journals, American Chemical Society journals, and major patent offices including the United States Patent and Trademark Office, European Patent Office, and World Intellectual Property Organization. The system integrates data that link to authors and institutions like Robert Robinson, Linus Pauling, Gertrude B. Elion, Dorothy Hodgkin, and modern research groups at universities such as Harvard University, Stanford University, and University of Cambridge.

History and development

Reaxys was developed as a successor to legacy databases and print series that include content from sources like the Beilstein Handbook, the Gmelin Handbook of Inorganic Chemistry, and the Chemical Abstracts Service-derived indexing efforts. Its development involved partnerships among corporate and academic stakeholders such as Elsevier, editorial teams formerly responsible for the Beilstein and Gmelin projects, and data curators trained in standards used by organizations like the International Union of Pure and Applied Chemistry. Major milestones include consolidation of legacy retrosynthetic indexes, rollout of web-based structure searching during the late 2000s, and iterative integration of patent and supplier feeds during the 2010s. The platform evolved alongside cheminformatics toolmakers such as OpenEye Scientific Software, ChemAxon, and Schrödinger, Inc..

Content and data sources

Core content is drawn from peer-reviewed journals, monographs, conference proceedings, and patent filings. Key journal sources include titles from Nature Publishing Group, Springer Nature, Wiley-VCH, Taylor & Francis, American Chemical Society, and Royal Society of Chemistry. Patent-derived material is harvested from bodies such as the United States Patent and Trademark Office, European Patent Office, Japan Patent Office, and World Intellectual Property Organization. Historical curated compilations derive from the Beilstein and Gmelin handbooks, with secondary metadata from indexing services including Chemical Abstracts Service and bibliographic platforms like Scopus and Web of Science. Supplier linkages reference companies such as Sigma-Aldrich, Merck Group, TCI Chemicals, and Fisher Scientific.

Features and functionality

The platform offers structure drawing and substructure searching, retrosynthetic route suggestion, reaction-condition filters, and property calculators. It supports export and API integration with cheminformatics toolkits like RDKit, Open Babel, and ChemAxon Marvin and workflow systems such as KNIME and Pipeline Pilot. Analytical features include cross-referencing of authors and institutions—linking records to labs at Massachusetts Institute of Technology, University of California, Berkeley, ETH Zurich, Max Planck Society institutes, and industrial R&D sites at Pfizer, Roche, Novartis, and GlaxoSmithKline. The user interface incorporates citation tracking compatible with reference managers produced by EndNote (Clarivate), Zotero, and Mendeley.

Access, licensing, and integration

Access is provided under institutional subscriptions and enterprise licenses managed by publishers and vendors including Elsevier and academic consortia such as Jisc and CARL (Canadian Association of Research Libraries). Integration options include single sign-on with identity providers like Shibboleth and OpenAthens and interoperability with research infrastructure services such as ORCID and CrossRef. Licensing terms determine use in high-throughput screening pipelines at companies like Bayer and AstraZeneca and in contract research organizations including Charles River Laboratories and WuXi AppTec.

Applications and impact in research and industry

Reaxys is used for route scouting in medicinal chemistry projects at organizations like AstraZeneca, Pfizer, and GlaxoSmithKline; for methodology development by academics at University of Oxford, California Institute of Technology, and Princeton University; and for patent landscaping at law firms and corporate IP departments working with offices such as the European Patent Office and United States Patent and Trademark Office. It informs synthesis optimization in agrochemical firms like Bayer CropScience and materials discovery groups at 3M and BASF. The database has influenced workflows in automated synthesis platforms developed by groups such as Cronin Group at University of Glasgow and commercial providers like Synthia (MilliporeSigma) and has been cited alongside cheminformatics resources used by teams led by Stephen L. Buchwald, Eli Zysman-Colman, and Frances Arnold.

Limitations and criticisms

Critiques focus on coverage gaps, update latency for recent patent filings, and proprietary access models that limit reuse compared to open-data initiatives like PubChem, ChEMBL, and Open Reaction Database. Users have noted challenges in integrating curated historical data from sources such as the Beilstein and Gmelin handbooks with modern standard identifiers used by groups like InChI Trust, IUPAC committees, and community projects exemplified by The Open Science Grid. Concerns have been raised about vendor lock-in for institutions negotiating licenses through consortia such as Jisc and about comparative search performance against specialist providers like Chemical Abstracts Service.

Category:Chemical databases