MDM2pred is a powerful machine learning tool for predicting the inhibitory potency of compounds against the human E3 ubiquitin ligase MDM2, a key regulator of the tumor suppressor p53. Based on the KNeighbors Regressor algorithm, MDM2pred has been trained on a comprehensive dataset of 1647 known MDM2 inhibitors, achieving an impressive R² value of ~0.74 and an RMSE of ~0.70 (in pIC50 units) over a 10-fold cross-validation. By simply inputting the SMILE notation of any compound, MDM2pred predicts its pIC50 value against MDM2 and returns the result as IC50. MDM2pred can be a valuable resource for researchers and drug developers looking to accelerate their early screening steps.
Usage
- To use MDM2pred, simply "Click HERE".
- Enter the SMILES notation for your compound of interest.
- Within seconds, MDM2pred will generate a 2D depiction of the compound and its predicted IC50 value against MDM2.
Acknowledgment
The development of MDM2pred was funded by the Research Support and Funding Office (BAP) of Mugla Sitki Kocman University under project number 22/138/01/3/4.