Reaxys Medicinal Chemistry

Reaxys Medicinal Chemistry empowers hit identification and lead optimization with normalized compound–target affinity data and comprehensive pharmacokinetic, efficacy, toxicity, safety and metabolic profiles.

It helps researchers answer these questions in early drug development:

  • What are all the compounds that interact with my target?
  • What types of interaction occur between my compound and my target?
  • What interactions do other compounds with similar structures have?
  • What phenotypic screening has been done on similar compounds?
  • Which of my drug candidates has the highest chance of success?
  • Who are the key researchers working on similar compounds and targets?

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How it works

Reaxys Medicinal Chemistry combines extensive coverage of compound bioactivity data with tools for hitset assessment and facilitating harmonized analysis of inhouse and external data through the following features:

The World's Largest and Best-Organized Medicinal Chemistry Database

Reaxys Medicinal Chemistry offers structure–activity relationship (SAR) profiles, data from in vivo animal studies, in vitro metabolic profiles, and in vitro efficacy, pharmacokinetic, toxicity and safety data.

The Reaxys Medicinal Chemistry database contains:

> 30.5 Million

bioactivity data points

≻ 6.2 Million

compounds with bioactivity

> 13,600

total targets

> 9,440


This unique collection of data is sourced from:

> 108,000

medicinal chemistry

≻ 349,000

medicinal chemistry
articles and others

> 5,000

drug discovery and
pharma journals

Flexible search query construction

Reaxys Medicinal Chemistry provides access to key search query options: medicinal chemistry, substances and literature. Text input and chemical structure generation are supported and dedicated filters allow users to refine result sets.

Product fact sheet - figure 1 Reaxys
Figure 1. Versatile search queries are constructed via the user-friendly interface. Hitsets can be refined using dedicated filters

Easy ways to assess compound interactions

Reaxys Medicinal Chemistry provides a Heatmap View of the relationships between compounds and their targets in terms of key parameters to enable rapid identification of the most relevant interactions. Its parameter settings are flexible: changing them reveals new relationships between compounds and protein targets or cell lines.

Product fact sheet - figure 2 Reaxys
Figure2. Use Heatmap View to rapidly assess compound–target interactions

Quantified compound and target affinities

To facilitate comparisons of biodata from different publications and assay types, all the data points in Reaxys Medicinal Chemistry have pX values. These are normalized values assigned to the data to enable easy quantification of compound– target affinity and comparison of information from all around the world. They are displayed in the Heatmap View (see above) for convenient reading.

Sharing options for collaborating with colleagues and partners

Reaxys Medicinal Chemistry allows flexible export of search results in multiple formats that are fully compatible with modeling, workflow and data visualization software from major suppliers. It is also possible to annotate results and send them directly to fellow researchers.

Options to integrate with existing workflows

The Application Programming Interface allows flexible information delivery and realtime programming access to the content and system. The Flat File delivers structures, related reaction data and bioactivity information for inhouse usage, e.g., QSAR/QSPR modeling and chemical space analysis. Elsevier R&D Solutions Professional Services team stands ready to ensure that Reaxys Medicinal Chemistry can operate seamlessly within an existing environment of tools.

Exploration of synthesis routes and chemical properties

Reaxys Medicinal Chemistry can be fully integrated with Reaxys, enabling deep exploration of the structures and physicochemical properties of known compounds and providing access to reaction data and synthesis route information. Subscribers to the two solutions can access them through a single, streamlined user interface.

Is Reaxys Medicinal Chemistry right for you?

If your'e interested in making early drug development research more efficient through rapid access to compound–target affinity data and comprehensive pharmacokinetic, efficacy, toxicity, safety and metabolic profiles, Reaxys Medicinal Chemistry can help you.

Customers who subscribe to Reaxys Medicinal Chemistry are able to:

  • Confidently assess compound effects on target proteins
  • Quantify compound and target affinities
  • Rapidly assess large hitsets
  • Directly use data without need for normalization
  • Gain excellent overviews of the research environment

Download the Fact Sheet (PDF, 1.2mb)

How do I get it?

Reaxys Medicinal Chemistry is available as an addon to a Reaxys subscription but does not require a subscription to Reaxys.

If you are interested in learning more about how Reaxys Medicinal Chemistry can help your organization, submit a request to have an Elsevier representative contact you.