Markus A. Lill

Publication Activity (10 Years)

Years Active: 2006-2023
Publications (10 Years): 12

Top Topics

Protein Structure

Subcellular Localization

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

J. Cheminformatics

Publications

Manuel S. Sellner, Amr H. Mahmoud, Markus A. Lill
Efficient virtual high-content screening using a distance-aware transformer model. J. Cheminformatics 15 (1) (2023)
Matthew R. Masters, Amr H. Mahmoud, Yao Wei, Markus A. Lill
Deep Learning Model for Efficient Protein-Ligand Docking with Implicit Side-Chain Flexibility. J. Chem. Inf. Model. 63 (6) (2023)
Florian B. Hinz, Amr H. Mahmoud, Markus A. Lill
Prediction of molecular field points using SE(3)-transformer model. Mach. Learn. Sci. Technol. 4 (3) (2023)
Soo Jung Lee, Amr H. Mahmoud, Markus A. Lill
Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation. CoRR (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. J. Chem. Inf. Model. 62 (7) (2022)
André Fischer, Gabriela Frehner, Markus A. Lill, Martin Smiesko
Conformational Changes of Thyroid Receptors in Response to Antagonists. J. Chem. Inf. Model. 61 (2) (2021)
André Fischer, Florian Häuptli, Markus A. Lill, Martin Smiesko
Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds. J. Chem. Inf. Model. 61 (2) (2021)
Ahmadreza Ghanbarpour, Amr H. Mahmoud, Markus A. Lill
On-the-fly Prediction of Protein Hydration Densities and Free Energies using Deep Learning. CoRR (2020)
Ying Yang, Amr H. Mahmoud, Markus A. Lill
Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations. J. Chem. Inf. Model. 59 (1) (2019)
Matthew R. Masters, Amr H. Mahmoud, Ying Yang, Markus A. Lill
Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites. J. Chem. Inf. Model. 58 (11) (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. J. Chem. Inf. Model. 57 (2) (2017)
Laura J. Kingsley, Juan Esquivel-Rodríguez, Ying Yang, Daisuke Kihara, Markus A. Lill
Ranking protein-protein docking results using steered molecular dynamics and potential of mean force calculations. J. Comput. Chem. 37 (20) (2016)
Bingjie Hu, Markus A. Lill
PharmDock: a pharmacophore-based docking program. J. Cheminformatics 6 (1) (2014)
Bingjie Hu, Markus A. Lill
WATsite: Hydration site prediction program with PyMOL interface. J. Comput. Chem. 35 (16) (2014)
Laura J. Kingsley, Markus A. Lill
IterTunnel; a method for predicting and evaluating ligand EgressTunnels in proteins with buried active sites. J. Cheminformatics 6 (S-1) (2014)
Ying Yang, Bingjie Hu, Markus A. Lill
Analysis of Factors Influencing Hydration Site Prediction Based on Molecular Dynamics Simulations. J. Chem. Inf. Model. 54 (10) (2014)
Hamed Tabatabaei Ghomi, Jared J. Thompson, Markus A. Lill
Are distance-dependent statistical potentials considering three interacting bodies superior to two-body statistical potentials for protein structure prediction? J. Bioinform. Comput. Biol. 12 (5) (2014)
Laura J. Kingsley, Markus A. Lill
Including ligand-induced protein flexibility into protein tunnel prediction. J. Comput. Chem. 35 (24) (2014)
Bingjie Hu, Markus A. Lill
Exploring the Potential of Protein-Based Pharmacophore Models in Ligand Pose Prediction and Ranking. J. Chem. Inf. Model. 53 (5) (2013)
Bingjie Hu, Markus A. Lill
Protein Pharmacophore Selection Using Hydration-Site Analysis. J. Chem. Inf. Model. 52 (4) (2012)
Mengang Xu, Markus A. Lill
Utilizing Experimental Data for Reducing Ensemble Size in Flexible-Protein Docking. J. Chem. Inf. Model. 52 (1) (2012)
Markus A. Lill, Matthew L. Danielson
Computer-aided drug design platform using PyMOL. J. Comput. Aided Mol. Des. 25 (1) (2011)
Mengang Xu, Markus A. Lill
Significant Enhancement of Docking Sensitivity Using Implicit Ligand Sampling. J. Chem. Inf. Model. 51 (3) (2011)
Markus A. Lill, Jared J. Thompson
Solvent Interaction Energy Calculations on Molecular Dynamics Trajectories: Increasing the Efficiency Using Systematic Frame Selection. J. Chem. Inf. Model. 51 (10) (2011)
Sean Ekins, Sandhya Kortagere, Manisha Iyer, Erica J. Reschly, Markus A. Lill, Matthew R. Redinbo, Matthew D. Krasowski
Challenges Predicting Ligand-Receptor Interactions of Promiscuous Proteins: The Nuclear Receptor PXR. PLoS Comput. Biol. 5 (12) (2009)
Markus A. Lill, Angelo Vedani
Receptor. J. Chem. Inf. Model. 46 (5) (2006)