Selected publications:

• Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma.
  Napolitano V, Mróz P, Marciniak M, Kalel VC, Softley CA, Janna Olmos JD, Tippler BG, Schorpp K, Rioton S, Fröhlich T, Plettenburg O, Hadian K, Erdmann R, Sattler M, Popowicz GM, Dawidowski M, Dubin G.
  Eur J Med Chem. 2022 Dec 5;243:114778.
• Small molecule mediated inhibition of protein cargo recognition by peroxisomal transport receptor PEX5 is toxic to Trypanosoma.
  Napolitano V, Softley CA, Blat A, Kalel VC, Schorpp K, Siebenmorgen T, Hadian K, Erdmann R, Sattler M, Popowicz GM, Dubin G.
  Sci Rep. 2022 Aug 29;12(1):14705.
• 19F-NMR Unveils the Ligand-Induced Conformation of a Catalytically Inactive Twisted Homodimer of tRNA-Guanine Transglycosylase.
  Nguyen A, Gemmecker G, Softley CA, Movsisyan LD, Pfaffeneder T, Heine A, Reuter K, Diederich F, Sattler M, Klebe G.
  ACS Chem Biol. 2022 Jul 15;17(7):1745-1755.
• Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2,3,4,5-Tetrahydrobenzo[F][1,4]oxazepines as Potential New Trypanocidal Agents.
  Fino R, Lenhart D, Kalel VC, Softley CA, Napolitano V, Byrne R, Schliebs W, Dawidowski M, Erdmann R, Sattler M, Schneider G, Plettenburg O, Popowicz GM.
  J Chem Inf Model. 2021 Oct 25;61(10):5256-5268.
• Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data.
  Zaucha J , Softley CA , Sattler M , Frishman D , Popowicz GM .
  Chem Commun (Camb). 2020 Dec 21;56(98):15454-15457.
• Paramagnetic NMR in drug discovery.
  Softley CA, Bostock MJ, Popowicz GM, Sattler M.
  J Biomol NMR. 2020 Jul;74(6-7):287-309.
• Introducing the CSP Analyzer: A novel Machine Learning-based application for automated analysis of two-dimensional NMR spectra in NMR fragment-based screening.
  Fino R, Byrne R, Softley CA, Sattler M, Schneider G, Popowicz GM. Comput Struct Biotechnol J.
  2020 Feb 28;18:603-611.
• Structure and Molecular Recognition Mechanism of IMP-13 Metallo-β-Lactamase.
  Softley CA, Zak KM, Bostock MJ, Fino R, Zhou RX, Kolonko M, Mejdi-Nitiu R, Meyer H, Sattler M, Popowicz GM.
  Antimicrob Agents Chemother. 2020 May 21;64(6):e00123-20.
• The photo-catalysed thiol-ene reaction: a new tag to yield fast, selective and irreversible paramagnetic tagging of proteins.
  Denis M, Softley CA, Giuntini S, Gentili M, Ravera E, Parigi G, Fragai M, Popowicz G, Sattler M, Luchinat C, Cerofolini L, Nativi C.
  ChemPhysChem. 2020, DOI: 10.1002/cphc.202000071
• Developing inhibitors of the p47phox-p22phox protein-protein interaction by fragment-based drug discovery.
  S. M. Ø. Solbak, J. Zang, D. Narayanan, L. J. Høj, S. Bucciarelli, C. A. Softley, S. Meier, A. E. Langkilde, C. H. Gotfredsen, M. Sattler, A. Bach.
  J. Med. Chem. 2020, DOI: 10.1021/acs.jmedchem.9b01492