Practical model selection for prospective virtual screening
S. Liu, M. Alnammi, S. S. Ericksen, A. F. Voter, G. E. Ananiev, J. L. Keck, F. M. Hoffmann, S. A. Wildman, A. Gitter
The paper evaluates virtual screening algorithms for two protein-protein interactions and finds random forest outperforms neural networks in prospective compound prioritization.
bioRxiv · Sep 15, 2018Biochemistry