Enhancements to Reaxys Medicinal Chemistry address workflow, data challenges of early drug discovery

Improved content discoverability via Reaxys® Medicinal Chemistry combined with data integration capabilities allow chemists to identify and optimize promising lead candidates

Elsevier, a world-leading provider of scientific, technical and medical information products and services, today announced enhancements to Reaxys Medicinal Chemistry that address the critical workflow and data challenges of early drug discovery. Improved discoverability and usability features for Reaxys Medicinal Chemistry, combined with Elsevier's ability to integrate in-house proprietary data, will significantly improve the efficiency of a variety of data-intensive tasks such as in-silico screening.

Establishing reliable compound and bioactivity data for hit identification, hit-to-lead and lead optimization during the drug development process is time-consuming and resource intensive. The latest enhancements available from Elsevier solutions make it easier for chemists to identify chemical entities with similar structures across multiple content sources. Users now have a variety of possibilities for retrieving high-quality data for in-silico screening and phenotype screening, offering a faster, more cost-effective and accurate alternative to conventional laboratory-based lead optimization research.

"Scientists working in the lead optimization phase are currently drowning in the data deluge and missing vital insights that could accelerate the early stages of drug discovery," said Dr. Jürgen Swienty-Busch, Director Product Management Chemistry (Reaxys). "The combination of proprietary experimental data, well-designed taxonomies and an easy entry into the scientific literature via 'Ask Reaxys' provides a solution to these challenges. Using Reaxys Medicinal Chemistry and its integration capabilities, our consulting teams have worked successfully with several pharmaceutical companies to overcome many of the challenges associated with early stage drug discovery. We enable research teams to better manage their data environment and improve computational lead optimization workflows, thus accelerating drug discovery."

Reaxys Medicinal Chemistry includes access to the world's largest database of compound bioactivity. It contains 25 million bioactivity data points making it a comprehensive single source for detailed and high-quality information on small molecules.

Enhancements include:

• Improved content discoverability with the addition of new bio-taxonomies: species (organism), cell lines, organs, targets and route of administration. These hierarchically organized data trees include synonyms and descriptions and enable full normalization of terms and concepts.
• Efficient search with "Ask Reaxys" natural language search technology: users may now search with a simple, short phrase-based query that returns accurate and comprehensive results.
• New filters for the heatmap: enhanced usability makes it easier to zero in on the most significant results with required information about bioactivity, structure-activity relationships, etc.
• Better workflow integration: users can rapidly export data to a variety of research tools. The file format is now fully compatible with third-party tools such as TIBCO Spotfire and BIOVIA Pipeline Pilot.

Existing Reaxys Medicinal Chemistry customers were upgraded to the latest version on June 30, 2015.