dilipred 0.1.0

DILIPRedictor is an open-source app framework built specifically for human drug-induced liver injury

dilipred

DILI Predictor is an open-source app framework built specifically for human drug-induced liver injury (DILI)

DILI Predictor employs eleven proxy-DILI labels from in vitro (e.g., mitochondrial toxicity, bile salt export pump inhibition) and in vivo (e.g., preclinical rat hepatotoxicity studies) datasets along with pharmacokinetic parameters, structural fingerprints and physicochemical parameters as features.

Select from the sidebar to predict DILI for a single molecule! For bulk jobs, or local use: use code from Github page: https://github.com/srijitseal/DILI_Predictor

Installation

Clone this repo

git clone https://github.com/Manas02/dili-pip.git
cd dili-pip/

Conda Environment [Optional]

Install dilipred conda environment using the following command.

conda create --name dilipred
conda activate dilipred

PIP Install package

pip install .

Note: Use pip install -e . to make an editable installation.

Usage

Running DILIPredictor as CLI

Help

Simply run dili or dili -h or dili --help to get the helper.

Inference given SMILES strings

Output is stored in a directory with the name in the format DILIPRedictor_dd-mm-yyyy-hh-mm-ss.csv

Running DILIPRedictor as Library

from dilipred import DILIPRedictor


if __name__ == '__main__':
    dp = DILIPRedictor()
    smiles = "CCCCCCCO"
    result = dp.predict(smiles)

Cite

If you use DILIPred in your work, please cite:

Improved Early Detection of Drug-Induced Liver Injury by Integrating Predicted in vivo and in vitro Data; Srijit Seal, Dominic P. Williams, Layla Hosseini-Gerami, Ola Spjuth, Andreas Bender bioRxiv 2024.01.10.575128; doi: https://doi.org/10.1101/2024.01.10.575128