Predicting potentialtoxicity
predicting potentialtoxicity of drug candidates or other molecules of interest is also important within developmental research. The freely available oCHEM software is a useful tool for preliminary screening. Use this software (follow instructions in guidance document) to predict potential toxicity for your drug.
Predicting enzyme inhibition
A drug that inhibits the activity of key metabolising enzymes can potentially cause significant problems. For example enzyme inhibition may lead to higher than expected levels of a parent drug persisting in the body if the drug is co-administered with an enzyme inhibitor. oCHEM can predict whether a compound is likely to be an inhibitor of key enzymes. Following the instructions in the guidance, record whether your compound is predicted to be an inhibitor or non-inhibitor of the following enzymes:
Enzyme Inhibitor or non-inhibitor
CYP3A4 Noninhibitor
CYP2D6 Noninhibitor
CYP2C19 Noninhibitor
CYP2C9 Noninhibitor
CYP1A2 Noninhibitor