Reaxys Medicinal Chemistry

Reaxys Medicinal Chemistry empowers early discovery in drug development with normalized substance–target affinity data and comprehensive pharmacokinetic, efficacy, toxicity, safety and metabolic profiles. It is designed to enable users to reveal the pharmaceutical potential activity of a substance as part of a range of in silico modeling workflows.

Reaxys Medicinal Chemistry helps to answer critical drug R&D questions:

  • What substances interact with my target?
  • What types of interaction occur between my substance and my target?
  • What interactions do other substances with similar structures have?
  • What is the comparative affinity of different substances for my targets?
  • What phenotypic screening has been done on similar substances?
  • Which of my drug candidates has the highest chance of success?
  • Who are the key researchers working on similar substances and targets?

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How does Reaxys Medicinal Chemistry work?

Reaxys Medicinal Chemistry empowers hit identification and lead optimization with:

  • Normalized substance–target affinity data
  • Comprehensive pharmacokinetic, efficacy, toxicity, safety and metabolic profiles
  • Data from in vivo animal studies
  • Tools for hitset assessment, including an interactive Heatmap and bioactivity tables
  • Data export features to facilitate harmonized analysis of in-house and external data

The World’s Largest & Best-Organized Medicinal Chemistry Database

The Reaxys Medicinal Chemistry database contains essential pharmaceutical data:

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This unique collection of data is sourced from:

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Harmonized Data for Ease of Comparison

All the data in Reaxys Medicinal Chemistry, including content from third-party databases, are harmonized using Reaxys standards for chemicals, targets and bioactivities. Elsevier life science experts normalize the data; map concepts and glossaries; and remove inconsistent data and duplicate citations.

From Quick and Intuitive Searches to Flexible and Powerful Queries

To facilitate rapid retrieval of bioactivity data and citations, Reaxys Medicinal Chemistry offers users Quick Search: an intuitive interface that accepts queries consisting of natural keywords and/or substance structure or reaction drawings.

From Quick and Intuitive Searches to Flexible and Powerful Queries

In addition, the intuitive Query Builder enables straightforward drag-and-drop construction of advanced queries, using text input and chemical structure drawings. It also includes 19 dedicated query forms for lead optimization searches to streamline the precise definition of query parameters.

From Quick and Intuitive Searches to Flexible and Powerful Queries

Rapid Assessments of Substance and Target Interactions

Reaxys Medicinal Chemistry has a Heatmap that provides a clear overview of the relationships between substances and their targets. Its display includes a quantifier for this relationship in the form of pX values, which are normalized substance–target affinity values assigned to the data.

Rapid Assessments of Substance and Target Interactions

Integration into Existing Workflows

Reaxys Medicinal Chemistry offers an Application Programming Interface (API) for flexible information delivery and real-time programming access to the content and system and a Flat File for exporting structures, related reaction data and bioactivity information for in-house usage, e.g., QSAR/QSPR modeling and chemical space analysis. It is also fully integratable with Reaxys, enabling deep exploration of the structures and physicochemical properties of known compounds and providing access to reaction data and synthesis route information.

Integration into Existing Workflows

An example of Reaxys Medicinal Chemistry integrated into an existing research workflow via its API.

Is Reaxys Medicinal Chemistry right for me?

Reaxys Medicinal Chemistry is designed for hit identification and lead optimization in pharmaceutical discovery. Medicinal chemists, computational chemists and pharmacologists can apply its powerful search features and hitset assessment tools to rapidly find answers that inform critical drug development decisions.

Customers who use Reaxys Medicinal Chemistry can:

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

Download the Fact Sheet (PDF, 1.2mb)


How do I get it?

Reaxys Medicinal Chemistry is available as a stand-alone online research solution with an annual organizational subscription. It is also available in a combined subscription with 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.