CellRep2020

Data and code for Reker et al Cell Rep 2020.

/Raw bio data

contains raw experimental data of the in vitro, ex vivo, in vivo validations.

/chembl22

contains raw chembl22 data for model training. Please note that this data is added for reproducibility, but we encourage users to curate updated versions of ChEMBL to ensure training models on larger and improved data. Cf. https://www.ebi.ac.uk/chembl/

prediction.py

Python code to run predictions of GRAS/IIG bioactivities use a respective target ID to train a specific model For example,

python prediction.py 11398

will run predictions for P-glycoprotein and store prediction results in a seperate TSV file

gras_iig.tsv

SMILES structures of GRAS/IIG compounds used in predictions

background.tsv

SMILES structures of molecular weight-matched background library of random chemicals

test_data.tsv

known IC50/Ki activities of GRAS/IIG compounds from ChEMBL22, serves as validation data for model optimization/selection