Varela-Rial, Alejandro; Maryanow, Iain; Majewski, Maciej; Doerr, Stefan, 1987-; Schapin, Nikolai; Jiménez Luna, José, 1993-; De Fabritiis, Gianni
(American Chemical Society (ACS), 2022)
Deep learning has been successfully applied to structure-based protein-ligand affinity prediction, yet the black box nature of these models raises some questions. In a previous study, we presented KDEEP, a convolutional ...