Works by Lill, Markus A.

Results: 41

Towards a Realistic Representation in Surface-Based Pseudoreceptor Modeling: a PDB-Wide Analysis of Binding Pockets.

Published in:

Molecular Informatics, 2012, v. 31, n. 3/4, p. 259, doi. 10.1002/minf.201100166

By:

Wilson, Gregory L.;
Lill, Markus A.

Publication type:

Article

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

Published in:

2014

By:

Kingsley, Laura J.;
Lill, Markus A.

Publication type:

Abstract

PharmDock: a pharmacophore-based docking program.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-14

By:

Hu, Bingjie;
Lill, Markus A.

Publication type:

Article

PharmDock: a pharmacophore-based docking program.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-14

By:

Hu, Bingjie;
Lill, Markus

Publication type:

Article

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

Published in:

Pharmaceuticals (14248247), 2021, v. 14, n. 11, p. 1153, doi. 10.3390/ph14111153

By:

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

Publication type:

Article

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

Published in:

Journal of Cheminformatics, 2023, v. 15, n. 1, p. 1, doi. 10.1186/s13321-023-00686-z

By:

Sellner, Manuel S.;
Mahmoud, Amr H.;
Lill, Markus A.

Publication type:

Article

Fibpredictor: a computational method for rapid prediction of amyloid fibril structures.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3066-1

By:

Tabatabaei Ghomi, Hamed;
Topp, Elizabeth M.;
Lill, Markus A.

Publication type:

Article

Kinetics of the Initial Steps of G Protein-Coupled Receptor-Mediated Cellular Signaling Revealed by Single-Molecule Imaging.

Published in:

ChemPhysChem, 2005, v. 6, n. 8, p. 1633, doi. 10.1002/cphc.200500111

By:

Yoriko Lill;
Karen L. Martinez;
Markus A. Lill;
Bruno H. Meyer;
Horst Vogel;
Bert Hecht

Publication type:

Article

Confined Mobility of TonB and FepA in Escherichia coli Membranes.

Published in:

PLoS ONE, 2016, v. 11, n. 12, p. 1, doi. 10.1371/journal.pone.0160862

By:

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

Publication type:

Article

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

Published in:

International Journal of Molecular Sciences, 2021, v. 22, n. 4, p. 2065, doi. 10.3390/ijms22042065

By:

Fischer, André;
Sellner, Manuel;
Mitusińska, Karolina;
Bzówka, Maria;
Lill, Markus A.;
Góra, Artur;
Smieško, Martin;
Belizna, Cristina;
Tervaert, Jan Willem Cohen;
Shoenfeld, Yehuda;
Makatsariya, Alexander

Publication type:

Article

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

Published in:

International Journal of Molecular Sciences, 2020, v. 21, n. 10, p. 3626, doi. 10.3390/ijms21103626

By:

Fischer, André;
Sellner, Manuel;
Neranjan, Santhosh;
Smieško, Martin;
Lill, Markus A.

Publication type:

Article

Computer-aided drug design platform using PyMOL.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 1, p. 13, doi. 10.1007/s10822-010-9395-8

By:

Lill, Markus A.;
Danielson, Matthew L.

Publication type:

Article

Arthroscopic treatment of scaphoid nonunion, a new algorithm after six years practice.

Published in:

Archives of Orthopaedic & Trauma Surgery, 2025, v. 145, n. 1, p. 1, doi. 10.1007/s00402-025-05777-0

By:

Windhofer, Christian;
Ivusic, Patrik;
Jakob, Peter;
Lill, Markus;
Schauer, Josef

Publication type:

Article

Avoiding screw overlength using dorsal horizon view in palmar plate osteosynthesis of distal radius fractures: a prospective randomized trial.

Published in:

Archives of Orthopaedic & Trauma Surgery, 2024, v. 144, n. 1, p. 197, doi. 10.1007/s00402-023-05046-y

By:

Lill, Markus;
Schauer, Thomas;
Schultes, Philipp;
Wierer, Guido;
Deml, Christian;
Windhofer, Christian

Publication type:

Article

Combining Structure- and Ligand-Based Approaches to Improve Site of Metabolism Prediction in CYP2C9 Substrates.

Published in:

Pharmaceutical Research, 2015, v. 32, n. 3, p. 986, doi. 10.1007/s11095-014-1511-3

By:

Kingsley, Laura;
Wilson, Gregory;
Essex, Morgan;
Lill, Markus

Publication type:

Article

Including ligand-induced protein flexibility into protein tunnel prediction.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 24, p. 1748, doi. 10.1002/jcc.23680

By:

Kingsley, Laura J.;
Lill, Markus A.

Publication type:

Article

WATsite: Hydration site prediction program with PyMOL interface.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 16, p. 1255, doi. 10.1002/jcc.23616

By:

Hu, Bingjie;
Lill, Markus A.

Publication type:

Article

Substrate tunnels in enzymes: Structure-function relationships and computational methodology.

Published in:

Proteins, 2015, v. 83, n. 4, p. 599, doi. 10.1002/prot.24772

By:

Kingsley, Laura J.;
Lill, Markus A.

Publication type:

Article

Application of information theory to a three-body coarse-grained representation of proteins in the PDB: Insights into the structural and evolutionary roles of residues in protein structure.

Published in:

Proteins, 2014, v. 82, n. 12, p. 3450, doi. 10.1002/prot.24698

By:

Thompson, Jared J.;
Tabatabaei Ghomi, Hamed;
Lill, Markus A.

Publication type:

Article

Predicting flexible loop regions that interact with ligands: The challenge of accurate scoring.

Published in:

Proteins, 2012, v. 80, n. 1, p. 246, doi. 10.1002/prot.23199

By:

Danielson, Matthew L.;
Lill, Markus A.

Publication type:

Article

New computational method for prediction of interacting protein loop regions.

Published in:

Proteins, 2010, v. 78, n. 7, p. 1748, doi. 10.1002/prot.22690

By:

Danielson, Matthew L.;
Lill, Markus A.

Publication type:

Article

Instantaneous generation of protein hydration properties from static structures.

Published in:

Communications Chemistry, 2020, v. 3, n. 1, p. 1, doi. 10.1038/s42004-020-00435-5

By:

Ghanbarpour, Ahmadreza;
Mahmoud, Amr H.;
Lill, Markus A.

Publication type:

Article

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

Published in:

Communications Chemistry, 2020, v. 3, n. 1, p. 1, doi. 10.1038/s42004-020-0261-x

By:

Mahmoud, Amr H.;
Masters, Matthew R.;
Yang, Ying;
Lill, Markus A.

Publication type:

Article

Mapping the Catechol Binding Site in Dopamine D.

Published in:

ChemMedChem, 2011, v. 6, n. 6, p. 1024, doi. 10.1002/cmdc.201100010

By:

Bonner, Lisa A.;
Laban, Uros;
Chemel, Benjamin R.;
Juncosa, Jose I.;
Lill, Markus A.;
Watts, Val J.;
Nichols, David E.

Publication type:

Article

Mixed-Model QSAR at the Glucocorticoid Receptor: Predicting the Binding Mode and Affinity of Psychotropic Drugs.

Published in:

ChemMedChem, 2009, v. 4, n. 1, p. 100, doi. 10.1002/cmdc.200800274

By:

Spreafico, Morena;
Ernst, Beat;
Lill, Markus A.;
Smiesko, Martin;
Vedani, Angelo

Publication type:

Article

Simulating α/β Selectivity at the Human Thyroid Hormone Receptor: Consensus Scoring Using Multidimensional QSAR.

Published in:

ChemMedChem, 2007, v. 2, n. 1, p. 78, doi. 10.1002/cmdc.200600212

By:

Vedani, Angelo;
Zumstein, Martin;
Lill, Markus A.;
Ernst, Beat

Publication type:

Article

Cover Picture: Simulating α/β Selectivity at the Human Thyroid Hormone Receptor: Consensus Scoring Using Multidimensional QSAR (ChemMedChem 1/2007).

Published in:

ChemMedChem, 2007, v. 2, n. 1, p. 1, doi. 10.1002/cmdc.200690047

By:

Vedani, Angelo;
Zumstein, Martin;
Lill, Markus A.;
Ernst, Beat

Publication type:

Article

Prediction of Small-Molecule Binding to Cytochrome P450 3A4: Flexible Docking Combined with Multidimensional QSAR.

Published in:

ChemMedChem, 2006, v. 1, n. 1, p. 73, doi. 10.1002/cmdc.200500024

By:

Lill, Markus A.;
Dobler, Max;
Vedani, Angelo

Publication type:

Article

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

Published in:

PLoS Computational Biology, 2009, v. 5, n. 12, p. 1, doi. 10.1371/journal.pcbi.1000594

By:

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

Publication type:

Article

Are distance-dependent statistical potentials considering three interacting bodies superior to two-body statistical potentials for protein structure prediction?

Published in:

Journal of Bioinformatics & Computational Biology, 2014, v. 12, n. 5, p. -1, doi. 10.1142/S021972001450022X

By:

Ghomi, Hamed Tabatabaei;
Thompson, Jared J.;
Lill, Markus A.

Publication type:

Article

Ranking protein-protein docking results using steered molecular dynamics and potential of mean force calculations.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 20, p. 1861, doi. 10.1002/jcc.24412

By:

Kingsley, Laura J.;
Esquivel‐Rodríguez, Juan;
Yang, Ying;
Kihara, Daisuke;
Lill, Markus A.

Publication type:

Article

Flexibility of PCNA-Protein Interface Accommodates Differential Binding Partners.

Published in:

PLoS ONE, 2014, v. 9, n. 7, p. 1, doi. 10.1371/journal.pone.0102481

By:

Pedley, Anthony M.;
Lill, Markus A.;
Davisson, V. Jo

Publication type:

Article

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

Published in:

PLoS ONE, 2014, v. 9, n. 6, p. 1, doi. 10.1371/journal.pone.0099408

By:

Kingsley, Laura J.;
Lill, Markus A.

Publication type:

Article

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

Published in:

PLoS ONE, 2022, v. 17, n. 1, p. 1, doi. 10.1371/journal.pone.0262482

By:

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

Publication type:

Article

Ligand pathways in estrogen-related receptors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 5, p. 1639, doi. 10.1080/07391102.2022.2027818

By:

Fischer, André;
Bardakci, Ferhat;
Sellner, Manuel;
Lill, Markus A.;
Smieško, Martin

Publication type:

Article

From Crystal Structures and Their Analysis to the in silico Prediction of Toxic Phenomena ( The contributions of the honoree to this concept are manifold. A thorough analysis of small-molecule crystal sructures has lead to the development of a directional force field for optimizing ligand-receptor complexes. The understanding of phenomena such as induced fit or dynamic binding have been pioneered by Professor Dunitz's analyses of dynamic properties extracted from crystal statics'. His more-recent contributions to the understanding of solvation effects and entropic contributions to ligand binding are still teaching us important lessons on how to model small-molecule—protein complexes.)

Published in:

Helvetica Chimica Acta, 2003, v. 86, n. 5, p. 1554

By:

Max Dobler;
Markus A. Lill;
Angelo Vedani

Publication type:

Article

The pattern of acute injuries in patients from alpine skiing accidents has changed during 2000-2011: analysis of clinical and radiological data at a level I trauma center.

Published in:

Archives of Orthopaedic & Trauma Surgery, 2013, v. 133, n. 10, p. 1367, doi. 10.1007/s00402-013-1822-6

By:

Wick, Marius;
Dallapozza, Christian;
Lill, Markus;
Grundtman, Cecilia;
Chemelli-Steingruber, Iris;
Rieger, Michael

Publication type:

Article

Erratum to: The pattern of acute injuries in patients from alpine skiing accidents has changed during 2000-2011: analysis of clinical and radiological data at a level I trauma center.

Published in:

2013

By:

Wick, Marius;
Dallapozza, Christian;
Lill, Markus;
Grundtman, Cecilia;
Chemelli-Steingruber, Iris;
Rieger, Michael

Publication type:

Correction Notice

The "Innsbruck Emergency Algorithm" avoids the underdiagnosis of blunt cervical vascular injuries.

Published in:

2010

By:

Wick MC;
Weiss RJ;
Lill M;
Jaschke W;
Rieger M;
Wick, Marius C;
Weiss, Rüdiger J;
Lill, Markus;
Jaschke, Werner;
Rieger, Michael

Publication type:

journal article

The “Innsbruck Emergency Algorithm” avoids the underdiagnosis of blunt cervical vascular injuries.

Published in:

Archives of Orthopaedic & Trauma Surgery, 2010, v. 130, n. 10, p. 1269, doi. 10.1007/s00402-010-1068-5

By:

Wick, Marius C.;
Weiss, Rüdiger J.;
Lill, Markus;
Jaschke, Werner;
Rieger, Michael

Publication type:

Article

The Challenge of Predicting Drug Toxicity in silico.

Published in:

Basic & Clinical Pharmacology & Toxicology, 2006, v. 99, n. 3, p. 195, doi. 10.1111/j.1742-7843.2006.pto_471.x

By:

Vedani, Angelo;
Dobler, Max;
Lill, Markus A.

Publication type:

Article