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structure-activity relationships

The right data for drug decisions

To advance a preclinical candidate, you need to be sure of its potential. But pinpointing SAR, ADME data and toxicity values to make this critical decision is difficult. Without the right tool, chemists may sift through irrelevant data, miss key indicators and advance dead-end drugs. There is a better way to execute data-driven molecule design. Optimize leads and assess substance-target interactions with the world’s largest target, bioactivity and toxicology database:

Reaxys

Reaxys bioactivity visualization

Visualize bioactivity data for SAR

The bioactivity visualization in Reaxys allows you to quickly:

  • View structures and their bioactivity values against various targets

  • Compare data points easily with normalized pX values

Machine and manually curated by experts to ensure the highest quality, Reaxys data includes:

  • 46 million bioactivities

  • 8.6 million substances with bioactivity data

  • 41,000 biological targets

  • 6.6 million assays with additional insights

  • 26,000 cell lines from 102,000 species

  • 43 million patents

SAR discovery and optimization

  • Design compounds with comprehensive efficacy, toxicity, pharmacokinetic and safety data from in vivo and in vitro testing

  • Evaluate substance properties with druglikeness profiles based on Lipinski/Verber rules

  • Integrate data in machine learning applications via an API

Obtain SAR data from a patent document

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Obtain SAR data from a patent document

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