Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results
Fischer, André, Smieško, Martin, Sellner, Manuel, Lill, Markus A
Published in Journal of medicinal chemistry (11.03.2021)
Published in Journal of medicinal chemistry (11.03.2021)
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Journal Article
Computer-aided drug design platform using PyMOL
Lill, Markus A., Danielson, Matthew L.
Published in Journal of computer-aided molecular design (2011)
Published in Journal of computer-aided molecular design (2011)
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Journal Article
Evaluation of Xa inhibitors as potential inhibitors of the SARS-CoV-2 Mpro protease
Papaj, Katarzyna, Spychalska, Patrycja, Kapica, Patryk, Fischer, André, Nowak, Jakub, Bzówka, Maria, Sellner, Manuel, Lill, Markus A, Smieško, Martin, Góra, Artur
Published in PloS one (11.01.2022)
Published in PloS one (11.01.2022)
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Journal Article
Metrics for measuring distances in configuration spaces
Sadeghi, Ali, Ghasemi, S Alireza, Schaefer, Bastian, Mohr, Stephan, Lill, Markus A, Goedecker, Stefan
Published in The Journal of chemical physics (14.11.2013)
Published in The Journal of chemical physics (14.11.2013)
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Journal Article
WATsite2.0 with PyMOL Plugin: Hydration Site Prediction and Visualization
Yang, Ying, Hu, Bingjie, Lill, Markus A
Published in Methods in molecular biology (Clifton, N.J.) (01.01.2017)
Published in Methods in molecular biology (Clifton, N.J.) (01.01.2017)
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Journal Article
Challenges predicting ligand-receptor interactions of promiscuous proteins: the nuclear receptor PXR
Ekins, Sean, Kortagere, Sandhya, Iyer, Manisha, Reschly, Erica J, Lill, Markus A, Redinbo, Matthew R, Krasowski, Matthew D
Published in PLoS computational biology (01.12.2009)
Published in PLoS computational biology (01.12.2009)
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Journal Article
Conformational Changes of Thyroid Receptors in Response to Antagonists
Fischer, André, Frehner, Gabriela, Lill, Markus A, Smieško, Martin
Published in Journal of chemical information and modeling (22.02.2021)
Published in Journal of chemical information and modeling (22.02.2021)
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Journal Article
Improving Atom-Type Diversity and Sampling in Cosolvent Simulations Using λ‑Dynamics
Mahmoud, Amr H, Yang, Ying, Lill, Markus A
Published in Journal of chemical theory and computation (14.05.2019)
Published in Journal of chemical theory and computation (14.05.2019)
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Journal Article
Ligand pathways in estrogen-related receptors
Fischer, André, Bardakci, Ferhat, Sellner, Manuel, Lill, Markus A., Smieško, Martin
Published in Journal of biomolecular structure & dynamics (24.03.2023)
Published in Journal of biomolecular structure & dynamics (24.03.2023)
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Journal Article
Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites
Masters, Matthew R, Mahmoud, Amr H, Yang, Ying, Lill, Markus A
Published in Journal of chemical information and modeling (26.11.2018)
Published in Journal of chemical information and modeling (26.11.2018)
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Journal Article
Long-chain carboxychromanols, metabolites of vitamin E, are potent inhibitors of cyclooxygenases
Jiang, Qing, Yin, Xinmin, Lill, Markus A, Danielson, Matthew L, Freiser, Helene, Huang, Jianjie
Published in Proceedings of the National Academy of Sciences - PNAS (23.12.2008)
Published in Proceedings of the National Academy of Sciences - PNAS (23.12.2008)
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