pkCSM is a machine-learning platform to predict small-molecule pharmacokinetic properties, which relies
on distance/pharmacophore patterns encoded as graph-based signatures.
The platform is composed of 28 regression and classification models, trained and tested on different experimental
data sets encompassing a diverse and complementary set of ADMET descriptors as follows:
To run a prediction:
For a single molecule prediction, your results can be displayed as follows:
In case you experience any trouble using pkCSM or have any suggestions or comments, please do not hesitate in contacting us (1) either via e-mail or through the online form.