Ganesan, R., Jelaković, S., Mittl, P. R. E., Caflisch, A., & Grütter, M. G. (2011). In silico identification and crystal structure validation of caspase-3 inhibitors without a P1 aspartic acid moiety. Acta Crystallographica Section F Structural Biology and Crystallization Communications, 67(Pt 8), 842-850. https://doi.org/10.1107/S1744309111018604 (Original work published)

Sonda, S., Morf, L., Bottova, I., Baetschmann, H., Rehrauer, H., Caflisch, A., … Hehl, A. B. (2010). Epigenetic mechanisms regulate stage differentiation in the minimized protozoan Giardia lamblia. Molecular Microbiology, 76(1), 48-67. https://doi.org/10.1111/j.1365-2958.2010.07062.x (Original work published 2010)

Huang, D., & Caflisch, A. (2010). Library screening by fragment-based docking. Journal of Molecular Recognition, 23(2), 183-193. https://doi.org/10.1002/jmr.981 (Original work published 2010)

Zhou, T., Huang, D., & Caflisch, A. (2008). Is quantum mechanics necessary for predicting binding free energy? Journal of Medicinal Chemistry, 51(14), 4280-4288. https://doi.org/10.1021/jm800242q (Original work published)

Kolb, P., & Caflisch, A. (2006). Automatic and efficient decomposition of two-dimensional structures of small molecules for fragment-based high-throughput docking. Journal of Medicinal Chemistry, 49(25), 7384-7392. https://doi.org/10.1021/jm060838i (Original work published)

Gorfe, A. A., & Caflisch, A. (2005). Functional plasticity in the substrate binding site of beta-secretase. Structure, 13(10), 1487-1498. https://doi.org/10.1016/j.str.2005.06.015 (Original work published 2005)

Budin, N., Ahmed, S., Majeux, N., & Caflisch, A. (2001). An evolutionary approach for structure-based design of natural and non-natural peptidic ligands. Combinatorial Chemistry & High Throughput Screening, 4(8), 661-673. https://doi.org/10.2174/1386207013330652 (Original work published 2001)

Ahmed, S., Majeux, N., & Caflisch, A. (2001). Hydrophobicity and functionality maps of farnesyltransferase. Journal of Molecular Graphics and Modelling, 19(3-4), 307-317. https://doi.org/doi:10.1016/S1093-3263(00)00075-9

Caflisch, A. (1996). Computational combinatorial ligand design: application to human α-thrombin. Journal of Computer-Aided Molecular Design, 10(5), 372-396. (Original work published 1996)