Collaborative Science

Accelerating time to market and driving innovation with collaboration, knowledge based understanding and prediction.

BIOVIA Pipeline Pilot ADME-Tox

The ADMET Collection provides components that calculate predicted absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties for collections of molecules such as synthesis candidates, vendor libraries, and screening collections. Optimizing these properties during discovery efforts is critical for reducing problems in later development.

The components contain models that are built with curated literature data, but allow individual organizations to add their own proprietary data to increase accuracy and target applicability to the chemical area of interest within each individual company.

The collection includes models for human intestinal absorption, aqueous solubility, blood brain barrier penetration, plasma protein binding, cytochrome P450 2D6 inhibition, and hepatotoxicity. It also includes a wide variety of toxicity models derived from the TOPKAT datasets. These include AMES, Fat Head Minnow, and a variety of carcinogenicity.

With the ADMET components, you can create protocols that:

  • Rapidly profile compound collections for ADMET property distributions
  • Eliminate compounds with bad ADMET characteristics from further consideration
  • Evaluate proposed refinements to compounds, designed to improve their ADMET properties, prior to synthesis
  • Include ADMET properties together with experimental and other calculated properties in compound profiling reports

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