Markus A Lill

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 16

Top Topics

Combination Therapy

Protein Protein

Molecular Dynamics

Top Venues

Journal of chemical information and modeling

Communications chemistry

International journal of molecular sciences

Pharmaceuticals (Basel, Switzerland)

This page only lists publications with an associated author ORCID identifier.

Publications

Matthew R Masters, Amr H Mahmoud, Yao Wei, Markus A Lill
Deep Learning Model for Efficient Protein-Ligand Docking with Implicit Side-Chain Flexibility. Journal of chemical information and modeling (2023)
Amr H Mahmoud, Matthew Masters, Soo Jung Lee, Markus A Lill
Accurate Sampling of Macromolecular Conformations Using Adaptive Deep Learning and Coarse-Grained Representation. Journal of chemical information and modeling 62 (7) (2022)
André Fischer, Florian Häuptli, Markus A Lill, Martin Smieško
Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds. Journal of chemical information and modeling 61 (2) (2021)
Katarzyna Papaj, Patrycja Spychalska, Katarzyna Żurawska, Patryk Kapica, Andre Fisher, Markus A Lill, Weronika Bagrowska, Jakub Nowak, Katarzyna Szleper, Martin Smieško, Anna Kasprzycka, Artur Góra
Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro. Pharmaceuticals (Basel, Switzerland) 14 (11) (2021)
André Fischer, Martin Smieško, Manuel Sellner, Markus A Lill
Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results. Journal of medicinal chemistry 64 (5) (2021)
André Fischer, Gabriela Frehner, Markus A Lill, Martin Smieško
Conformational Changes of Thyroid Receptors in Response to Antagonists. Journal of chemical information and modeling 61 (2) (2021)
André Fischer, Manuel Sellner, Karolina Mitusińska, Maria Bzówka, Markus A Lill, Artur Góra, Martin Smieško
Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2. International journal of molecular sciences 22 (4) (2021)
Amr H Mahmoud, Matthew R Masters, Ying Yang, Markus A Lill
Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning. Communications chemistry 3 (1) (2020)
Amr H Mahmoud, Matthew R Masters, Ying Yang, Markus A Lill
Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning. Communications chemistry 3 (1) (2020)
Ahmad Reza Ghanbarpour, Amr H Mahmoud, Markus A Lill
Instantaneous generation of protein hydration properties from static structures. Communications chemistry 3 (1) (2020)
André Fischer, Manuel Sellner, Santhosh Neranjan, Martin Smieško, Markus A Lill
Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds. International journal of molecular sciences 21 (10) (2020)
Ahmad Reza Ghanbarpour, Amr H Mahmoud, Markus A Lill
Instantaneous generation of protein hydration properties from static structures. Communications chemistry 3 (1) (2020)
Amr H Mahmoud, Ying Yang, Markus A Lill
Improving Atom-Type Diversity and Sampling in Cosolvent Simulations Using λ-Dynamics. Journal of chemical theory and computation 15 (5) (2019)
Matthew R Masters, Amr H Mahmoud, Ying Yang, Markus A Lill
Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites. Journal of chemical information and modeling 58 (11) (2018)
Ying Yang, Amr H Mahmoud, Markus A Lill
Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations. Journal of chemical information and modeling 59 (1) (2018)
Neha Rana, Jason M Conley, Monica Soto-Velasquez, Francisco León, Stephen J Cutler, Val J Watts, Markus A Lill
Molecular Modeling Evaluation of the Enantiomers of a Novel Adenylyl Cyclase 2 Inhibitor. Journal of chemical information and modeling 57 (2) (2017)