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Methods in Molecular Biology (Clifton, N.J.)
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July 25, 2018
The Use of Dynamic Pharmacophore in Computer-Aided Hit Discovery: A Case Study
Ugo Perricone, Marcus Wieder, Thomas Seidel, et al.
Journal of Chemical Theory and Computation
|
December 17, 2025
Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23
Sara Tkaczyk, Thierry Langer, Marcus Wieder, et al.
Biochemical and Biophysical Research Communications
|
January 20, 2016
Evaluating the stability of pharmacophore features using molecular dynamics simulations
Marcus Wieder, Ugo Perricone, Stefan Boresch, et al.
The Journal of Physical Chemistry Letters
|
November 11, 2025
Architecture-Independent Absolute Solvation Free Energy Calculations with Neural Network Potentials
Anna Katharina Picha, Sara Tkaczyk, Thierry Langer, et al.
Journal of Chemical Information and Modeling
|
January 11, 2017
Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations
Marcus Wieder, Arthur Garon, Ugo Perricone, et al.
Molecules (Basel, Switzerland)
|
October 23, 2021
Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks
Oliver Wieder, Mélaine Kuenemann, Marcus Wieder, et al.
Journal of Chemical Theory and Computation
|
March 25, 2024
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential
Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, et al.
Chemmedchem
|
January 31, 2017
A Molecular Dynamics-Shared Pharmacophore Approach to Boost Early-Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator-Activated Receptor α
Ugo Perricone, Marcus Wieder, Thomas Seidel, et al.
International Journal of Molecular Sciences
|
December 23, 2018
Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods
Natesh Singh, Mariafrancesca Scalise, Michele Galluccio, et al.
The Journal of Physical Chemistry. B
|
July 8, 2024
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, et al.
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Search research articles
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Showing results (11-20 of 27) with videos related to
Sort By:
Page
of 3
Methods in Molecular Biology (Clifton, N.J.)
|
July 25, 2018
The Use of Dynamic Pharmacophore in Computer-Aided Hit Discovery: A Case Study
Ugo Perricone, Marcus Wieder, Thomas Seidel, et al.
Journal of Chemical Theory and Computation
|
December 17, 2025
Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23
Sara Tkaczyk, Thierry Langer, Marcus Wieder, et al.
Biochemical and Biophysical Research Communications
|
January 20, 2016
Evaluating the stability of pharmacophore features using molecular dynamics simulations
Marcus Wieder, Ugo Perricone, Stefan Boresch, et al.
The Journal of Physical Chemistry Letters
|
November 11, 2025
Architecture-Independent Absolute Solvation Free Energy Calculations with Neural Network Potentials
Anna Katharina Picha, Sara Tkaczyk, Thierry Langer, et al.
Journal of Chemical Information and Modeling
|
January 11, 2017
Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations
Marcus Wieder, Arthur Garon, Ugo Perricone, et al.
Molecules (Basel, Switzerland)
|
October 23, 2021
Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks
Oliver Wieder, Mélaine Kuenemann, Marcus Wieder, et al.
Journal of Chemical Theory and Computation
|
March 25, 2024
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential
Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, et al.
Chemmedchem
|
January 31, 2017
A Molecular Dynamics-Shared Pharmacophore Approach to Boost Early-Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator-Activated Receptor α
Ugo Perricone, Marcus Wieder, Thomas Seidel, et al.
International Journal of Molecular Sciences
|
December 23, 2018
Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods
Natesh Singh, Mariafrancesca Scalise, Michele Galluccio, et al.
The Journal of Physical Chemistry. B
|
July 8, 2024
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, et al.
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of 3