Publications

Fischer, A., Smie�ko, M., Sellner, M. and Lill, M. A. (2021) “Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results”, Journal of medicinal chemistry, 64(5), pp. 2489–2500. doi: 10.1021/acs.jmedchem.0c02227.   
Fischer, A., Sellner, M., Mitusińska, K., Bzówka, M., Lill, M. A., Góra, A. and Smie�ko, M. (2021) “Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2”, International journal of molecular sciences, 22(4), p. 2065. doi: 10.3390/ijms22042065.   
Fischer, A., Häuptli, F., Lill, M. A. and Smie�ko, M. (2021) “Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds”, Journal of chemical information and modeling, 61(2), pp. 1001–1009. doi: 10.1021/acs.jcim.0c01194.   
Fischer, A., Frehner, G., Lill, M. A. and Smie�ko, M. (2021) “Conformational Changes of Thyroid Receptors in Response to Antagonists”, Journal of chemical information and modeling, 61(2), pp. 1010–1019. doi: 10.1021/acs.jcim.0c01403.   
Ghanbarpour, A., Mahmoud, A. H. and Lill, M. A. (2020) “Instantaneous generation of protein hydration properties from static structures”, Communications Chemistry. Nature Publishing Group, 3, p. 188. doi: 10.1038/s42004-020-00435-5.   edoc
Mahmoud, A. H., Masters, M. R., Yang, Y. and Lill, M. A. (2020) “Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning”, Communications Chemistry. Nature Publishing Group, 3, p. 19. doi: 10.1038/s42004-020-0261-x.   edoc
Fischer, A., Sellner, M., Neranjan, S., Smiesko, M. and Lill, M. A. (2020) “Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds”, International journal of molecular sciences. MDPI, 21(10), p. 3626. doi: 10.3390/ijms21103626.   edoc | Open Access
Ghanbarpour, A. and Lill, M. A. (2020) “Seq2Mol: Automatic design of de novo molecules conditioned by the target protein sequences through deep neural networks”, arXiv, 2008(15900), p. epub. Available at: https://arxiv.org/abs/2010.15900.   
Mahmoud, A. H., Lill, J. F. and Lill, M. A. (2020) “Graph-convolution neural network-based flexible docking utilizing coarse-grained distance matrix”, arXiv, 2008(12027), p. epub. Available at: https://arxiv.org/abs/2008.12027.   
Kaur, J., Soto-Velasquez, M., Ding, Z., Ghanbarpour, A., Lill, M. A., van Rijn, R. M., Watts, V. J. and Flaherty, D. 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. doi: 10.1016/j.ejmech.2018.11.036.   edoc
Cassell, R. J., Mores, K. L., Zerfas, B. L., Mahmoud, A. H., Lill, M. A., Trader, D. J. and van Rijn, R. 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. doi: 10.1016/j.euroneuro.2018.12.013.   edoc
Bartolowits, M. D., Gast, J. M., Hasler, A. J., Cirrincione, A. M., O’Connor, R. J., Mahmoud, A. H., Lill, M. A. and Davisson, V. J. (2019) “Discovery of Inhibitors for Proliferating Cell Nuclear Antigen Using a Computational-Based Linked-Multiple-Fragment Screen”, ACS omega, 4(12), pp. 15181–15196. doi: 10.1021/acsomega.9b02079.   edoc
Mahmoud, A. H., Yang, Y. and Lill, M. 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. doi: 10.1021/acs.jctc.8b00940.   edoc
Yang, Y., Mahmoud, A. H. and Lill, M. A. (2019) “Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations”, Journal of chemical information and modeling, 59(1), pp. 38–42. doi: 10.1021/acs.jcim.8b00806.   edoc
Lill, M. A., Yang, Y., Mahmoud, A. and Masters Matthew (2019) “Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics”, ChemRxiv, p. reprinterverforchemistry.