A virtual screening tool for predicting human pharmacokinetics from chemical structure alone.
|chemPK™ Input Requirements|
|chemPK™ Data Delivery|
chemPK™ utilizes a KNIME workflow-based approach which executes the processes illustrated in Figure 1.
KNIME can be downloaded easily and for free. Cyprotex can then provide the bespoke KNIME nodes (chemPK™) for the workflow including Generate PK inputs, Run PK simulation and Calculate PK parameters nodes.
|The Generate PK inputs node includes calculations of the following parameters:|
|The Run PK simulation node:|
|The Calculate PK parameters node reports the following predicted PK parameters:|
|Mean time a molecule resides in the body (MRT)||2.26||0.47|
|Volume of distribution (V)||2.08||0.71|
|Volume of distribution at steady-state conditions (Vss)||2.03||0.69|
|Highest drug concentration in plasma (Cmax)||3.30||0.72|
|Time at which the highest concentration occurs (tmax)||1.73||0.17|
|Area under the plasma drug concentration-time curve (AUClast)||3.46||0.71|
We are looking for partners with whom we can further develop the chemPK™ model. If you would like to be involved then please get in touch.
Contact firstname.lastname@example.org for a demonstration.