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Biorxiv : the Preprint Server for Biology
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September 25, 2023
Benchmarking Cross-Docking Strategies for Structure-Informed Machine Learning in Kinase Drug Discovery
David Schaller, Clara D Christ, John D Chodera, et al.
Journal of Chemical Information and Modeling
|
November 19, 2024
Benchmarking Cross-Docking Strategies in Kinase Drug Discovery
David A Schaller, Clara D Christ, John D Chodera, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
January 20, 2021
Discovery of a hidden transient state in all bromodomain families
Lluís Raich, Katharina Meier, Judith Günther, et al.
Chemmedchem
|
October 5, 2017
Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation
Vincent Wagner, Linda Jantz, Hans Briem, et al.
The Journal of Chemical Physics
|
July 20, 2011
Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors
Sereina Riniker, Clara D Christ, Niels Hansen, et al.
The Journal of Physical Chemistry. B
|
November 2, 2011
Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software
Sereina Riniker, Clara D Christ, Halvor S Hansen, et al.
Chemmedchem
|
October 14, 2022
Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods
Marko Breznik, Yunhui Ge, Joseph P Bluck, et al.
Chemmedchem
|
April 3, 2020
Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRAS<sup>G12C</sup>
Jérémie Mortier, Anders Friberg, Volker Badock, et al.
Journal of Computer-Aided Molecular Design
|
December 26, 2016
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery
Bradley Sherborne, Veerabahu Shanmugasundaram, Alan C Cheng, et al.
The Journal of Physical Chemistry. B
|
March 7, 2025
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, et al.
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of 3
Search research articles
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Showing results (11-20 of 26) with videos related to
Sort By:
Page
of 3
Biorxiv : the Preprint Server for Biology
|
September 25, 2023
Benchmarking Cross-Docking Strategies for Structure-Informed Machine Learning in Kinase Drug Discovery
David Schaller, Clara D Christ, John D Chodera, et al.
Journal of Chemical Information and Modeling
|
November 19, 2024
Benchmarking Cross-Docking Strategies in Kinase Drug Discovery
David A Schaller, Clara D Christ, John D Chodera, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
January 20, 2021
Discovery of a hidden transient state in all bromodomain families
Lluís Raich, Katharina Meier, Judith Günther, et al.
Chemmedchem
|
October 5, 2017
Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation
Vincent Wagner, Linda Jantz, Hans Briem, et al.
The Journal of Chemical Physics
|
July 20, 2011
Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors
Sereina Riniker, Clara D Christ, Niels Hansen, et al.
The Journal of Physical Chemistry. B
|
November 2, 2011
Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software
Sereina Riniker, Clara D Christ, Halvor S Hansen, et al.
Chemmedchem
|
October 14, 2022
Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods
Marko Breznik, Yunhui Ge, Joseph P Bluck, et al.
Chemmedchem
|
April 3, 2020
Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRAS<sup>G12C</sup>
Jérémie Mortier, Anders Friberg, Volker Badock, et al.
Journal of Computer-Aided Molecular Design
|
December 26, 2016
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery
Bradley Sherborne, Veerabahu Shanmugasundaram, Alan C Cheng, et al.
The Journal of Physical Chemistry. B
|
March 7, 2025
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, et al.
Page
of 3