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Computational Structural Biology

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(2023)

  1. Vedove, D., Cazzanelli, G., Corsi, J., Sedykh, M., Batiste, L., Marchand, J.R., Spiliotopoulos, D., D'Agostino, V.G., Caflisch, A., Lolli, G.
    Identification of BAZ2A bromodomain hit compounds
    Acta Crystallogr. Sect. A. Found. Cryst. 78 (X) a418-a418 (2023) DOI

(2022)

  1. Dalle Vedove, A., Cazzanelli, G., Batiste, L., Marchand, J.R., Spiliotopoulos, D., Corsi, J., D’Agostino, V.G., Caflisch, A., Lolli, G.
    Identification of a BAZ2A-bromodomain hit compound by fragment growing
    ACS Med. Chem. Lett. 13 (9) 1434-1443 (2022) DOI | Full Text | Supp Info

(2020)

  1. Dolbois, A., Batiste, L., Wiedmer, L., Dong, J., Brütsch, M., Huang, D., Deerain, N., Spiliotopoulos, D., Cheng-Sánchez, I., Laul, E., Nevado, C., Śledź, P., Caflisch, A.
    Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers
    ACS Med. Chem. Lett. 11 (8) 1573-1580 (2020) DOI | Full Text

(2018)

  1. Zhu, J., Dong, J., Batiste, L., Unzue, A., Dolbois, A., Pascanu, V., Śledź, P., Nevado, C., Caflisch, A.
    Binding motifs in the CBP Bromodomain: an analysis of 20 crystal structures of complexes with small molecules
    ACS Med. Chem. Lett. 9 (9) 929-934 (2018) DOI | Full Text | Supp Info
  2. Batiste, L., Unzue, A., Dolbois, A., Hassler, F., Wang, X., Deerain, N., Zhu, J., Spiliotopoulos, D., Nevado, C., Caflisch, A.
    Chemical space expansion of bromodomain ligands guided by in silico virtual couplings (AutoCouple)
    ACS Cent. Sci. 4 180-188 (2018) DOI | Full Text | Supp Info


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