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Papaj, Katarzyna and Spychalska, Patrycja and Hopko, Katarzyna and Kapica, Patryk and Fisher, Andre and Lill, Markus A. and Bagrowska, Weronika and Nowak, Jakub and Szleper, Katarzyna and Smieško, Martin and Kasprzycka, Anna and Góra, Artur. (2021) Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro. Pharmaceuticals (Basel, Switzerland), 14 (11). p. 1153.


Ghanbarpour, Ahmadreza and Lill, Markus A.. (2020) Seq2Mol: Automatic design of de novo molecules conditioned by the target protein sequences through deep neural networks. 2008 (15900).

Mahmoud, Amr H. and Lill, Jonas F. and Lill, Markus A.. (2020) Graph-convolution neural network-based flexible docking utilizing coarse-grained distance matrix. 2008 (12027).

Fischer, André and Sellner, Manuel and Neranjan, Santhosh and Smiesko, Martin and Lill, Markus A.. (2020) Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds. International journal of molecular sciences, 21 (10). p. 3626.

Ghanbarpour, Ahmadreza and Mahmoud, Amr H. and Lill, Markus A.. (2020) Instantaneous generation of protein hydration properties from static structures. Communications Chemistry, 3. p. 188.

Mahmoud, Amr H. and Masters, Matthew R. and Yang, Ying and Lill, Markus A.. (2020) Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning. Communications Chemistry, 3. p. 19.


Mahmoud, Amr and Masters, Matthew and Yang, Ying and Lill, Markus A.. (2019) Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics. Biological and Medicinal Chemistry.

Bartolowits, Matthew D. and Gast, Jonathon M. and Hasler, Ashlee J. and Cirrincione, Anthony M. and O'Connor, Rachel J. and Mahmoud, Amr H. and Lill, Markus A. and Davisson, Vincent Jo. (2019) Discovery of Inhibitors for Proliferating Cell Nuclear Antigen Using a Computational-Based Linked-Multiple-Fragment Screen. ACS omega, 4 (12). pp. 15181-15196.

Mahmoud, Amr H. and Yang, Ying and Lill, Markus A.. (2019) Improving Atom-Type Diversity and Sampling in Cosolvent Simulations Using λ-Dynamics. Journal of chemical theory and computation, 15 (5). pp. 3272-3287.

Cassell, Robert J. and Mores, Kendall L. and Zerfas, Breanna L. and Mahmoud, Amr H. and Lill, Markus A. and Trader, Darci J. and van Rijn, Richard M.. (2019) Rubiscolins are naturally occurring G protein-biased delta opioid receptor peptides. European neuropsychopharmacology : the journal of the European College of Neuropsychopharmacology, 29 (3). pp. 450-456.

Kaur, Jatinder and Soto-Velasquez, Monica and Ding, Zhong and Ghanbarpour, Ahmadreza and Lill, Markus A. and van Rijn, Richard M. and Watts, Val J. and Flaherty, Daniel P.. (2019) Optimization of a 1,3,4-oxadiazole series for inhibition of Ca; 2+; /calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain. European journal of medicinal chemistry, 162. pp. 568-585.

Yang, Ying and Mahmoud, Amr H. and Lill, Markus A.. (2019) Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations. Journal of chemical information and modeling, 59 (1). pp. 38-42.