Virtual MRTD Prediction

De-risk your projects from the earliest stages with predictions of the maximum recommended therapeutic dose (MRTD) that can safely be administered daily. Combined with predictions of human oral dose AUC and C_max, determine whether an efficacious regime is predicted to be available for your hit compounds.

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Human MRTD prediction from structural descriptors:

• Robust predictions, ideal for virtual screening and compound selection.

• Predictions of MRTD along with human oral dose AUC and C_max

• Send structures as SMILES or sdf

• No specialized staff required

• No software licensing costs

• Predictions within one working day of receipt of valid structures

• Scales seamlessly from a single compound to thousands of compounds

Compound structures – as either SDF or SMILES file

• Send your compound structures to us
• We will validate the structures, perform the predictions and return the predicted MRTD and PK parameter values to you

Results are returned as a single file containing:

• Columns of predicted MRTD, dose-normalised human oral AUC [(µg.h/ml)/(mk/kg)] and C_max [(µg/ml)/(mk/kg)].

• One row for each compound with predictions of rat and human PK parameters.

The MRTD of a pharmaceutical is an upper daily dose limit beyond which a drug’s efficacy is not increased and/or undesirable adverse effects begin to outweigh beneficial effects. It is derived from long-term clinical studies (generally 3–12 months) using multiple treatment doses and a placebo control group.

The predicted MRTD supports the determination of whether a safe dose regime is likely to be accessible, given a compound’s pharmacological activity and pharmacokinetics. As Cyprotex’s MRTD prediction requires only compound structure it can provide this guidance from the earliest stages of lead identification and lead optimization.