Items where Division is "05 Faculty of Science > Departement Pharmazeutische Wissenschaften > Pharmazie > Computational Pharmacy (Lill)"

2023

Lee, Soo Jung. Combining deep learning and molecular dynamics in computer-aided drug discovery. 2023, Doctoral Thesis, University of Basel, Faculty of Science.

Winker, Moritz and Chauveau, Antoine and Smieško, Martin and Potterat, Olivier and Areesanan, Alexander and Zimmermann-Klemd, Amy and Gründemann, Carsten. (2023) Immunological evaluation of herbal extracts commonly used for treatment of mental diseases during pregnancy. Scientific Reports, 13. p. 9630.

2022

Schreier, Verena N. and Appenzeller-Herzog, Christian and Brüschweiler, Beat J. and Geueke, Birgit and Wilks, Martin F. and Simat, Thomas J. and Schilter, Benoit and Smiesko, Martin and Muncke, Jane and Odermatt, Alex and Roth, Nicolas. (2022) Evaluating the food safety and risk assessment evidence-base of polyethylene terephthalate oligomers: Protocol for a systematic evidence map. Environment International, 167. p. 107387.

2021

Fischer, André and Smieško, Martin. (2021) A Conserved Allosteric Site on Drug-Metabolizing CYPs: A Systematic Computational Assessment. International Journal of Molecular Sciences, 22 (24). p. 13215.

Inderbinen, Silvia G. and Zogg, Michael and Kley, Manuel and Smieško, Martin and Odermatt, Alex. (2021) Species-specific differences in the inhibition of 11β-hydroxysteroid dehydrogenase 2 by itraconazole and posaconazole. Toxicology and applied pharmacology, 412. p. 115387.

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.

Sellner, Manuel and Fischer, Andre and Don, Charleen G. and Smieško, Martin. (2021) Conformational Landscape of Cytochrome P450 Reductase Interactions. International journal of molecular sciences, 22 (3). p. 1023.

29 October 2020

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).

27 August 2020

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).

January 2020

Fischer, André and Smieško, Martin. (2020) Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity. International journal of molecular sciences, 21 (2). p. 534.

2020

Don, Charleen G. and Smieško, Martin. (2020) Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations. Journal of Chemical Information and Modeling, 60 (12). pp. 6642-6653.

Don, Charleen G. and Smieško, Martin. (2020) In Silico Pharmacogenetics CYP2D6 Study Focused on the Pharmacovigilance of Herbal Antidepressants. Frontiers in Pharmacology, 11. p. 683.

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.

Reinhardt, Jakob K. and Zimmermann-Klemd, Amy M. and Danton, Ombeline and Smieško, Martin and Gründemann, Carsten and Hamburger, Matthias. (2020) Compounds from Toddalia asiatica: Immunosuppressant activity and absolute configurations. Journal of Natural Products, 83 (10). pp. 3012-3020.

15 February 2019

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.

2019

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.

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.

Fischer, André and Smieško, Martin. (2019) Ligand Pathways in Nuclear Receptors. Journal of chemical information and modeling, 59 (7). pp. 3100-3109.

Fischer, André and Smieško, Martin. (2019) Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution. Scientific reports, 9 (1). p. 16411.

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.

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.

Roel-Touris, Jorge and Don, Charleen G. and Vargas Honorato, Rodrigo and Rodrigues, João P. G. L. M. and Bonvin, Alexandre M. J. J.. (2019) Less is more: Coarse-grained integrative modeling of large biomolecular assemblies with HADDOCK. Journal of chemical theory and computation, 15 (11). pp. 6358-6367.

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.