Publications

Fischer, A., Sellner, M., Neranjan, S., Smiesko, M. und 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), S. 3626. doi: 10.3390/ijms21103626.   edoc | Open Access
Ghanbarpour, A. und Lill, M. A. (2020) «Seq2Mol: Automatic design of de novo molecules conditioned by the target protein sequences through deep neural networks», arXiv, 2008(15900), S. epub. Verfügbar unter: https://arxiv.org/abs/2010.15900.   
Ghanbarpour, A., Mahmoud, A. H. und Lill, M. A. (2020) «Instantaneous generation of protein hydration properties from static structures», communications chemistry, 3(188), S. epub. doi: 10.1038/s42004-020-00435-5.   
Mahmoud, A. H., Lill, J. F. und Lill, M. A. (2020) «Graph-convolution neural network-based flexible docking utilizing coarse-grained distance matrix», arXiv, 2008(12027), S. epub. Verfügbar unter: https://arxiv.org/abs/2008.12027.   
Mahmoud, A. H., Masters, M. R., Yang, Y. und [et al.] (2020) «Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning», communications chemistry, 3(19), S. epub. doi: 10.1038/s42004-020-0261-x.   
Kaur, J., Soto-Velasquez, M., Ding, Z., Ghanbarpour, A., Lill, M. A., van Rijn, R. M., Watts, V. J. und 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, S. 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. und 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), S. 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. und Davisson, V. J. (2019) «Discovery of Inhibitors for Proliferating Cell Nuclear Antigen Using a Computational-Based Linked-Multiple-Fragment Screen», ACS omega, 4(12), S. 15181-15196. doi: 10.1021/acsomega.9b02079.   edoc
Mahmoud, A. H., Yang, Y. und Lill, M. A. (2019) «Improving Atom-Type Diversity and Sampling in Cosolvent Simulations Using λ-Dynamics», Journal of chemical theory and computation, 15(5), S. 3272-3287. doi: 10.1021/acs.jctc.8b00940.   edoc
Yang, Y., Mahmoud, A. H. und Lill, M. A. (2019) «Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations», Journal of chemical information and modeling, 59(1), S. 38-42. doi: 10.1021/acs.jcim.8b00806.   edoc
Lill, M. A., Yang, Y., Mahmoud, A. und Masters Matthew (2019) «Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics», ChemRxiv, S. reprinterverforchemistry.