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Journal of Chemical Information and Modeling|May 24, 2019
PyRod: Tracing Water Molecules in Molecular Dynamics SimulationsDavid Schaller, Szymon Pach, Gerhard Wolber
Methods in Molecular Biology (Clifton, N.J.)|March 24, 2021
Exploiting Water Dynamics for Pharmacophore ScreeningDavid Schaller, Szymon Pach, Marcel Bermudez, et al.
RSC Medicinal Chemistry|June 7, 2021
A benzoxazole derivative as an inhibitor of anaerobic choline metabolism by human gut microbiotaMoustafa T Gabr, David Machalz, Szymon Pach, et al.
Molecular Informatics|April 25, 2020
PyRod Enables Rational Homology Model-based Virtual Screening Against MCHR1David Schaller, Gerhard Wolber
Drug Discovery Today|June 23, 2021
Structural insights into understudied human cytochrome P450 enzymesDavid Machalz, Szymon Pach, Marcel Bermudez, et al.
ACS Medicinal Chemistry Letters|April 16, 2020
Catching a Moving Target: Comparative Modeling of Flaviviral NS2B-NS3 Reveals Small Molecule Zika Protease InhibitorsSzymon Pach, Tim M Sarter, Rafe Yousef, et al.
Molecular Informatics|February 7, 2019
Assessment of Flexible Shape Complementarity: New Opportunities to Explain and Induce Selectivity in Ligands of Protein Tyrosine Phosphatase 1BAlexandra Naß, David Schaller, Gerhard Wolber
Molecular Informatics|August 11, 2021
ACE2-Variants Indicate Potential SARS-CoV-2-Susceptibility in Animals: A Molecular Dynamics StudySzymon Pach, Trung Ngoc Nguyen, Jakob Trimpert, et al.
Journal of Medicinal Chemistry|August 11, 2023
Discovery of Small-Molecule TIM-3 Inhibitors for Acute Myeloid Leukemia Using Pharmacophore-Based Virtual ScreeningSomaya A Abdel-Rahman, Valerij Talagayev, Szymon Pach, et al.
ACS Medicinal Chemistry Letters|November 20, 2024
From Virtual Screens to Cellular Target Engagement: New Small Molecule Ligands for the Immune Checkpoint LAG-3Natalie Fuchs, Laura Calvo-Barreiro, Valerij Talagayev, et al.
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