X-DILiver
The liver, which plays a critical role in the metabolism of xenobiotics, is highly susceptible to damage from drugs and their metabolites. Thus, there is a demand for an accurate, in silico model for the prediction of drug candidate hepatotoxicity, which would greatly benefit drug development. We developed a drug-induced liver injury (DILI) prediction model trained on a large-scale hepatotoxicity dataset that uses an ensemble strategy. "X-DILiver" can assist successful drug development by accurately predicting the biological safety associated with the hepatotoxicity of drug candidates.
Submission
Input a SMILES string below. To predict the toxicity of multiple molecules simultaneously, a SMILES file with the extension ’.smi’ can be queried.
For this query file, please input SMILES strings line by line.
Datasets used for X-DILiver development: Download
Note: Chemical compounds from the CDDI database have been excluded from the dataset in accordance with licensing restrictions.
