A virtual screening tool for predicting in vitro biological target interaction from chemical structure alone.
chemTarget™ Input Requirements |
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chemTarget™ Data Delivery |
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Drug interaction with a target in vivo depends on strength of interaction with the target and concentration of the drug at the target binding site. Models produced by chemTarget™ predict the strength of interactions, whilst chemPK™ can be used to predict drug concentrations in organs and tissues. Together, these technologies enable structure-based screening of in vivo target engagement.
RMSE* | 0.68 |
R2 | 0.76 |
Spearman rank correlation coefficient | 0.85 |
RMSE* | 0.64 |
R2 | 0.72 |
Spearman rank correlation coefficient | 0.85 |
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