Reaxys Medicinal Chemistry
Assess pharmaceutical potential with the most bioactivity data
Medicinal chemists, computational chemists, biologists and pharmacologists need accurate and normalized data to make critical drug development decisions. Achieve rapid hit identification and lead optimization with the data and tools in Reaxys Medicinal Chemistry, including:
- Normalized substance-target affinity data
- Comprehensive pharmacokinetic, efficacy, toxicity, safety and metabolic profiles
- Data from in vivo animal studies
- Tools for hit set assessment, including an interactive heatmap and bioactivity tables
- Data export to facilitate harmonized analysis of in-house and external data
How Reaxys Medicinal Chemistry helps determine pharmaceutical potential
Reveal the pharmaceutical potential of a substance as part of a range of in silico modeling workflows with Reaxys Medicinal Chemistry. Chemists, biologists and pharmacologists can discover which drug candidate has the highest chance of success with information on:
- Substances that interact with the target
- Types of interaction that occur between substance and target
- Interactions of other substances with similar structures
- Comparative affinity of different substances for targets
- Phenotypic screening done on similar substances
- Toxicology
Find information easily via the quick search interface
Quick search accepts bioactivity-focused queries using keywords like targets of [drug name], QSAR of [drug name] and bioactivity of [drug name].
Query builder includes 18 dedicated query forms for lead optimization
The forms contain predefined parameter fields so even beginners can build complex searches. Drag and drop additional parameters to further customize your query.
A heatmap shows relationships between substances and their targets
Chemists can quickly assess the most promising substance-target interactions or structure-activity-relationships (SAR) with the heatmap. This facilitates decisions early in the workflow about the competitive situation, potential of new drug candidates and drug repurposing. Parameter settings are flexible. Change them to reveal new relationships between substances and protein targets or cell lines.
The heatmap includes a normalized quantifier for substance-target affinity — the pX value
The normalized pX values enable easy comparison of information from different publications and locations. The default display shows chemical substances (Y-axis) versus biological targets (X-axis) and activity potency as pX (in the cells). These settings can be changed by accessing the heatmap settings button in the menu bar. The colors in the heatmap and in the navigator panel refer to the potency of a substance based on the pX values.
The world's largest and best-organized medicinal chemistry database
Reaxys Medicinal Chemistry is not only the world’s largest medicinal chemistry database, but also the best organized. Elsevier life science experts:
- Normalize the data using Reaxys standards for chemicals, targets and bioactivities
- Map concepts and glossaries
- Remove inconsistent data and duplicate citations
The resulting database contains high-quality pharmaceutical data:
41+ million bioactivity data points
34+ million unique substances with bioactivity
32,000+ unique targets
54,000+ species
Reaxys Medicinal Chemistry content from literature and patents
Last updated: 13 June 2021
Bioactivities: 40,676,947
Targets: 32,968
Substances: 34,292,221
Documents: 69,861,250
This unique collection of medicinal chemistry data is sourced from:
- 138,000+ medicinal chemistry patents
- 402,000+ medicinal chemistry articles
- 5,000+ drug discovery and pharma journals
Data can also be easily exported for further analysis, e.g., QSAR/QSPR modeling and chemical space analysis, via an Application Programming Interface (API).
Speak with a member of our sales team to learn more about how Reaxys Medicinal Chemistry can help your organization.