A virtual screening tool for predicting human pharmacokinetics from chemical structure alone.
chemPK™ Input Requirements |
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chemPK™ Data Delivery |
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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: |
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The Run PK simulation node: |
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The Calculate PK parameters node reports the following predicted PK parameters: |
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PK Parameter | MFEa | Rank |
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Total clearance | 2.54 | 0.51 |
Half-life (t1/2) | 2.16 | 0.52 |
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 |
PK Parameter | MFEb | Rank |
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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 enquiries@cyprotex.com for a demonstration.