Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
Andreas Mayr, Günter Klambauer, Thomas Unterthiner, Marvin N. Steijaert, Jörg K. Wegner, Hugo Ceulemans, Djork-Arné Clevert, Sepp Hochreiter · Chemical Science · 2018
The to date largest comparative study of nine state-of-the-art drug target prediction methods finds that deep learning outperforms all other competitors. The results are based on a benchmark of 1300 assays and half a million compounds.