ADME QSAR models

Predict key ADME and physicochemical properties prior to synthesis

Before committing resources to in vivo and in vitro studies, it's vital to know you're working with the best molecules. StarDrop is built to help you predict a wide range of ADME and physiochemical properties in silico, allowing you to explore all your options and giving you confidence in your decisions - and all with an intuitive, interactive graphical interface.

This module enables you to predict a broad range of ADME and physicochemical properties using a suite of high-quality QSAR models including:

  • logP (Octanol/Water)
  • logD7.4 (Octanol/buffer at pH 7.4)
  • Solubility
      - Aqueous Solubility
      - Solubility in PBS at pH 7.4
  • Human Intestinal Absorption
  • CNS (Blood-Brain Barrier) Penetration
  • Cytochrome P450 Affinities
      - CYP2C9
      - CYP2D6
  • P-gp Transport
  • hERG pIC50
  • Plasma Protein Binding

Model validation: independent test sets are used to validate every model
Prediction confidence: every prediction is accompanied by an estimate of confidence, helping you to fully consider uncertainties
Chemical space: the applicable chemical space is captured for each model. Molecules outside this space - where confidence in the predictions are lower - are clearly identified
Integration: StarDrop interfaces with in-house models to supplement or replace StarDrop's optional models. StarDrop models can also be run from from other informatics platforms
Glowing Molecule: The StarDrop ADME QSAR models provide Glowing Molecule results

The predictive ADME QSAR models are available as an optional module for StarDrop. To find out more about StarDrop and the ADME QSAR models, to arrange an online demonstration or to try StarDrop for yourself, please contact us.

If you would like to know more about how we built these predictive ADME models, take a look at the FAQs.

StarDrop - ADME QSAR Module
StarDrop also provides a number of whole molecule properties to help guide your compound design
  • Molecular weight
  • Hydrogen bond donors
  • Hydrogen bond acceptors
  • Topological polar surface area
  • Flexibility
  • Rotatable bonds
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