High quality predictive QSAR models of key ADME properties

StarDrop’s ADME QSAR module

Before committing resources to in vivo and in vitro studies, it’s vital to know you’re working with the best molecules. StarDrop’s ADME QSAR module helps you to predict a wide range of ADME and physicochemical 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.

High-quality models

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

pKa
– Most acidic pKa
– Most basic pKa
– All pKa values
logP (Octanol/Water)
logD7.4 (Octanol/buffer at pH 7.4)
Solubility
– Aqueous Solubility
– PBS Solubility pH 7.4
Cytochrome P450 Affinities
– CYP2C9
– CYP2D6
Intrinsic Clearance (HLM CLint Category)
Plasma Protein Binding
hERG Inhibition
CNS Penetration (Blood-Brain Barrier)
Caco-2 Permeability
HIA (Human Intestinal Absorption)
P-gp Transport
– P-gp Substrate Category
– P-gp Inhibition Category
Ames Mutagenicity Category

How ADME QSAR works

Try the ADME QSAR module

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 other informatics platforms.

Glowing Molecule

The StarDrop ADME QSAR models provide Glowing Molecule results.

Want to try the ADME QSAR module?

ADME QSAR is available as optional module for StarDrop.  If you’re interested in trying StarDrop please complete the form and a member of the team will get in touch to understand your needs.