Browsing by Author "Majewski, Maciej"

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  • 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 ...
  • Doerr, Stefan, 1987-; Majewski, Maciej; Pérez, Adrià; Krämer, Andreas; Clementi, Cecilia; Noé, Frank; Giorgino, Toni; De Fabritiis, Gianni (American Chemical Society (ACS), 2021)
    Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved leveraging data-driven models derived ...