Chemistry data for applied analytics and modeling | Reaxys – Knovel

Do you need curated chemistry datasets to accelerate and improve outcomes? Reaxys offers experimentally validated chemistry data to:

• Enhance internal discovery systems
• Train artificial intelligence algorithms
• Enable digital transformation initiatives
• Conduct business analyses and planning

Talk to us about your data needs.

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Industries are in a state of accelerated transition. New business models, artificial intelligences and digital technology demand high-quality data. Reaxys meets this demand for high-quality data inputs through natural language processing, machine learning and expert curation of a vast scientific corpus.

With accurate and relevant data, R&D teams and business leadership can:

Improve search and discovery

• Integrate Reaxys data into custom applications and third-party tools
• Support customized reporting and alerting within internal search tools
• Search for implementations of items based on individual properties

Predict outcomes more accurately

• Build, train, validate and optimize predictive models
• Design multiple types of predictive models:
  • Retrosynthesis
  • Forward reactions
  • Reaction conditions
  • Synthetic accessibility
  • Vapor pressure
• Build target specific activity models
• Optimize specific reaction classes

Enhance business analytics

• Create reporting dashboards with different views of Reaxys data
• Combine Reaxys data with business analytics to prioritize projects
• Augment internal datastores and fortify knowledge graphs with Reaxys data

Reaxys data applied: a dashboard for analysis of building blocks using Reaxys data in Spotfire

In this example, a set of successful molecules were identified based on their bioactivity data and druglikeness. The molecules are fragmented using a well-known fragmentation algorithm (RECAP). The fragments are linked to the original molecules, their properties, and their bioactivity data, allowing scientists to understand these fragments and their impact further.and synthetic feasibility. It provides an overview of off-target events to identify potential downstream blockers.

A second dashboard was created to explore the generated fragments and their properties.

Interested in seeing more examples of Reaxys data in action?

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Reaxys data purchases come with industry experts to support your implementation. Our team of data-savvy PhDs ensure you get the most value from the data and can help uncover new opportunities. The Customer Success team includes people like:

Paul Dockerty
Customer Engagement Manager

Paul has a PhD in chemical biology from the University of Groningen, where he focused on the development of chemical probes based on an enol-carbamate scaffold. He has a passion for data, digital transformations and applying change management in the field of science.

Yapeng Zhang
Scientific Informatics Expert

Yapeng has a PhD in medicinal chemistry from Ocean University of China and 10 years of experience in drug R&D. He is skilled in medicinal chemistry, informatics and data science, and helps customers deeply mine scientific impacts from big data to accelerate drug development.

Aurora Costache
Customer Engagement Manager

Aurora has a PhD in organic chemistry focused in cheminformatics from Marquette University. With experience in data management and software solutions for pharma and biotech, and a recent change management certification, she helps client successfully navigate digital transformations.

We can deliver the chemistry data you need, the way you need it. Review our data offerings below and talk to us about which is best for your applications.

Project-based and enterprise licenses are available. Talk to us to determine your best option.