Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
Additional Information on dataset creation and code: http://ml.jku.at/research/lsc/index.html
Dataset Download: http://ml.jku.at/research/lsc/mydata.html
- maybe most interesting to you (in case you are working in Python) is the section
dataPythonReduced(reduced ⇒ because it is the data on which finally, the benchmark for Deep Learning was performed; everything that is unimportant to the Deep Learning code skipped) - load
dataPythonReduced-data (for the FNN case) into Python: https://github.com/ml-jku/lsc/blob/master/pythonCode/apred/loadData.py - data download script: https://github.com/ml-jku/lsc/blob/master/download.sh (maybe you need only parts out of it, but maybe simpler to use than downloading by browser)
BibTeX:
@Article{bib:Mayr2018,
author="Mayr, Andreas and Klambauer, G{\"u}nter and Unterthiner, Thomas and Steijaert, Marvin and Wegner, J{\"o}rg K. and Ceulemans, Hugo and Clevert, Djork-Arn{\'e} and Hochreiter, Sepp",
title={{Large-scale comparison of machine learning methods for drug target prediction on ChEMBL}},
journal="Chem. Sci.",
year="2018",
volume="9",
issue="24",
pages="5441-5451"
}