PharmDock: a pharmacophore-based docking program

por Hu, Bingjie, Lill, Markus A
Publicado 2014

IterTunnel; a method for predicting and evaluating ligand EgressTunnels in proteins with buried active sites

por Kingsley, Laura J, Lill, Markus A
Publicado 2014

Ensemble Generation and the Influence of Protein Flexibility on Geometric Tunnel Prediction in Cytochrome P450 Enzymes

por Kingsley, Laura J., Lill, Markus A.
Publicado 2014

Analysis of Factors Influencing Hydration Site Prediction Based on Molecular Dynamics Simulations

por Yang, Ying, Hu, Bingjie, Lill, Markus A.
Publicado 2014

Instantaneous generation of protein hydration properties from static structures

por Ghanbarpour, Ahmadreza, Mahmoud, Amr H., Lill, Markus A.
Publicado 2020

Efficient virtual high-content screening using a distance-aware transformer model

por Sellner, Manuel S., Mahmoud, Amr H., Lill, Markus A.
Publicado 2023

Flexibility of PCNA-Protein Interface Accommodates Differential Binding Partners

por Pedley, Anthony M., Lill, Markus A., Davisson, V. Jo
Publicado 2014

Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds

por Fischer, André, Sellner, Manuel, Neranjan, Santhosh, Smieško, Martin, Lill, Markus A.
Publicado 2020

Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning

por Mahmoud, Amr H., Masters, Matthew R., Yang, Ying, Lill, Markus A.
Publicado 2020

Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2

por Fischer, André, Sellner, Manuel, Mitusińska, Karolina, Bzówka, Maria, Lill, Markus A., Góra, Artur, Smieško, Martin
Publicado 2021

Challenges Predicting Ligand-Receptor Interactions of Promiscuous Proteins: The Nuclear Receptor PXR

por Ekins, Sean, Kortagere, Sandhya, Iyer, Manisha, Reschly, Erica J., Lill, Markus A., Redinbo, Matthew R., Krasowski, Matthew D.
Publicado 2009

Confined Mobility of TonB and FepA in Escherichia coli Membranes

por Lill, Yoriko, Jordan, Lorne D., Smallwood, Chuck R., Newton, Salete M., Lill, Markus A., Klebba, Phillip E., Ritchie, Ken
Publicado 2016

Evaluation of Xa inhibitors as potential inhibitors of the SARS-CoV-2 Mpro protease

por Papaj, Katarzyna, Spychalska, Patrycja, Kapica, Patryk, Fischer, André, Nowak, Jakub, Bzówka, Maria, Sellner, Manuel, Lill, Markus A., Smieško, Martin, Góra, Artur
Publicado 2022

Discovery of Inhibitors for Proliferating Cell Nuclear Antigen Using a Computational-Based Linked-Multiple-Fragment Screen

por Bartolowits, Matthew D., Gast, Jonathon M., Hasler, Ashlee J., Cirrincione, Anthony M., O’Connor, Rachel J., Mahmoud, Amr H., Lill, Markus A., Davisson, Vincent Jo
Publicado 2019

Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro

por Papaj, Katarzyna, Spychalska, Patrycja, Hopko, Katarzyna, Kapica, Patryk, Fisher, Andre, Lill, Markus A., Bagrowska, Weronika, Nowak, Jakub, Szleper, Katarzyna, Smieško, Martin, Kasprzycka, Anna, Góra, Artur
Publicado 2021