Kavli Affiliate: Michael Keiser | Authors: Alexandre V Fassio, Laura Shub, Luca Ponzoni, Jessica McKinley, Matthew J O’Meara, Rafaela S Ferreira, Michael J Keiser and Raquel C de Melo Minardi | Summary: Machine learning-based drug discovery success depends on molecular representation. Yet traditional molecular fingerprints omit both the protein and pointers back to structural information […]
Continue.. Prioritizing virtual screening with interpretable interaction fingerprints