Publications by authors named "Benjamin Merget"

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GRADE and X-GRADE: Unveiling Novel Protein-Ligand Interaction Fingerprints Based on GRAIL Scores.
Christian Fellinger, Thomas Seidel, Benjamin Merget, Klaus-Juergen Schleifer, Thierry Langer

J Chem Inf Model· March 2025

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A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure.
Sandra Eltschkner, Josef Kehrein, Thien Anh Le, Shabnam Davoodi, Benjamin Merget

ACS Infect Dis· April 2021

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Modeling conformational flexibility of kinases in inactive states.
Dominik Schwarz, Benjamin Merget, Charlotte Deane, Simone Fulle

Proteins· November 2019

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Overcoming safety challenges in CO therapy - Extracorporeal CO delivery under precise feedback control of systemic carboxyhemoglobin levels.
Jakob Wollborn, Cornelius Hermann, Ulrich Goebel, Benjamin Merget, Christian Wunder

J Control Release· June 2018

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From Cancer to Pain Target by Automated Selectivity Inversion of a Clinical Candidate.
Samo Turk, Benjamin Merget, Sameh Eid, Simone Fulle

J Med Chem· June 2018

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Kinome-Wide Profiling Prediction of Small Molecules.
Frieda A Sorgenfrei, Simone Fulle, Benjamin Merget

ChemMedChem· March 2018

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Activity-based classification circumvents affinity prediction problems for pyrrolidine carboxamide inhibitors of InhA.
Yogesh Narkhede, Benjamin Merget, Steffen Wagner, Christoph Sotriffer

J Mol Graph Model· March 2018

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Mapping the pharmaceutical design space by amorphous ionic liquid strategies.
Johannes Wiest, Marco Saedtler, Anja Balk, Benjamin Merget, Toni Widmer

J Control Release· December 2017

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Coupling Matched Molecular Pairs with Machine Learning for Virtual Compound Optimization.
Samo Turk, Benjamin Merget, Friedrich Rippmann, Simone Fulle

J Chem Inf Model· December 2017

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Profiling Prediction of Kinase Inhibitors: Toward the Virtual Assay.
Benjamin Merget, Samo Turk, Sameh Eid, Friedrich Rippmann, Simone Fulle

J Med Chem· January 2017

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Conformational flexibility of DENV NS2B/NS3pro: from the inhibitor effect to the serotype influence.
Erika Piccirillo, Benjamin Merget, Christoph A Sotriffer, Antonia T do Amaral

J Comput Aided Mol Des· March 2016

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Slow-Onset Inhibition of Mycobacterium tuberculosis InhA: Revealing Molecular Determinants of Residence Time by MD Simulations.
Benjamin Merget, Christoph A Sotriffer

PLoS One· February 2016

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Predicting critical micelle concentration and micelle molecular weight of polysorbate 80 using compendial methods.
Alexandra C Braun, David Ilko, Benjamin Merget, Henning Gieseler, Oliver Germershaus

Eur J Pharm Biopharm· August 2015

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An ordered water channel in Staphylococcus aureus FabI: unraveling the mechanism of substrate recognition and reduction.
Johannes Schiebel, Andrew Chang, Benjamin Merget, Gopal R Bommineni, Weixuan Yu

Biochemistry· March 2015

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Anti-trypanosomal activities and structural chemical properties of selected compound classes.
Alicia Ponte-Sucre, Heike Bruhn, Tanja Schirmeister, Alexander Cecil, Christian R Albert, Benjamin Merget

Parasitol Res· February 2015

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Acetylcholinesterase inhibitors with photoswitchable inhibition of β-amyloid aggregation.
Xinyu Chen, Sarah Wehle, Natascha Kuzmanovic, Benjamin Merget, Ulrike Holzgrabe

ACS Chem Neurosci· May 2014

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MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules.
Benjamin Merget, David Zilian, Tobias Müller, Christoph A Sotriffer

Bioinformatics· January 2013

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The ITS2 Database.
Benjamin Merget, Christian Koetschan, Thomas Hackl, Frank Förster, Thomas Dandekar

J Vis Exp· March 2012

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Internal transcribed spacer 2 (nu ITS2 rRNA) sequence-structure phylogenetics: towards an automated reconstruction of the green algal tree of life.
Mark A Buchheim, Alexander Keller, Christian Koetschan, Frank Förster, Benjamin Merget

PLoS One· February 2011

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Evolutionary distances in the twilight zone--a rational kernel approach.
Roland F Schwarz, William Fletcher, Frank Förster, Benjamin Merget, Matthias Wolf

PLoS One· December 2010

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A molecular phylogeny of Hypnales (Bryophyta) inferred from ITS2 sequence-structure data.
Benjamin Merget, Matthias Wolf

BMC Res Notes· November 2010

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