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Śledź, P., & Caflisch, A. (2018). Protein structure-based drug design: From docking to molecular dynamics. Current Opinion in Structural Biology, 48, 93-102. https://doi.org/10.1016/j.sbi.2017.10.010 (Original work published)

Spiliotopoulos, D., Zhu, J., Wamhoff, E.-C., Deerain, N., Marchand, J.-R., Aretz, J., … Caflisch, A. (2017). Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain. Bioorganic & Medicinal Chemistry Letters, 27(11), 2472-2478. https://doi.org/10.1016/j.bmcl.2017.04.001 (Original work published)

Spiliotopoulos, D., & Caflisch, A. (2016). Fragment-based in silico screening of bromodomain ligands. Drug Discovery Today. Technologies, 19, 81-90. https://doi.org/10.1016/j.ddtec.2016.06.003 (Original work published 2016)

Unzue, A., Lafleur, K., Zhao, H., Zhou, T., Dong, J., Kolb, P., … Nevado, C. (2016). Three stories on Eph kinase inhibitors: From in silico discovery to in vivo validation. European Journal of Medicinal Chemistry, 112, 347-366. https://doi.org/10.1016/j.ejmech.2016.01.057 (Original work published)

Herrmann, U. S., Schütz, A. K., Shirani, H., Huang, D., Saban, D., Nuvolone, M., … Aguzzi, A. (2015). Structure-based drug design identifies polythiophenes as antiprion compounds. Science Translational Medicine, 7(299), 299ra123. https://doi.org/http://dx.doi.org/10.1126/scitranslmed.aab1923 (Original work published)

Unzue, A., Xu, M., Dong, J., Wiedmer, L., Spiliotopoulos, D., Caflisch, A., & Nevado, C. (2016). Fragment-based design of selective nanomolar ligands of the CREBBP bromodomain. Journal of Medicinal Chemistry, 59(4), 1350-1356. https://doi.org/10.1021/acs.jmedchem.5b00172 (Original work published)

Zhao, H., & Caflisch, A. (2015). Current kinase inhibitors cover a tiny fraction of fragment space. Bioorganic & Medicinal Chemistry Letters, 25(11), 2372-2376. https://doi.org/10.1016/j.bmcl.2015.04.005

Pevzner, Y., Frugier, E., Schalk, V., Caflisch, A., & Woodcock, H. L. (2014). Fragment-based docking: Development of the CHARMMing Web user interface as a platform for computer-aided drug design. Journal of Chemical Information and Modeling, 54(9), 2612-2620. https://doi.org/10.1021/ci500322k (Original work published)

Spiliotopoulos, D., & Caflisch, A. (2014). Molecular dynamics simulations of bromodomains reveal binding-site flexibility and multiple binding modes of the natural ligand acetyl-lysine. Israel Journal of Chemistry, 54(8-9), 1084–1092. https://doi.org/10.1002/ijch.201400009