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Journal of Chemical Theory and Computation
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February 19, 2019
Predicting Activity Cliffs with Free-Energy Perturbation
Laura Pérez-Benito, Nil Casajuana-Martin, Mireia Jiménez-Rosés, et al.
Rapid Communications in Mass Spectrometry : RCM
|
November 19, 2011
Product ion mobility as a promising tool for assignment of positional isomers of drug metabolites
Filip Cuyckens, Carola Wassvik, Russell J Mortishire-Smith, et al.
Chemical Science
|
May 17, 2021
Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations
Angus T Voice, Gary Tresadern, Rebecca M Twidale, et al.
Journal of Chemical Information and Modeling
|
February 28, 2019
Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5
Claudia Llinas Del Torrent, Nil Casajuana-Martin, Leonardo Pardo, et al.
Journal of Chemical Information and Modeling
|
April 24, 2023
MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands
Sridip Parui, James C Robertson, Sandeep Somani, et al.
Journal of Chemical Information and Modeling
|
June 19, 2024
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions
David F Hahn, Vytautas Gapsys, Bert L de Groot, et al.
International Journal of Molecular Sciences
|
November 25, 2023
The Impact of Data on Structure-Based Binding Affinity Predictions Using Deep Neural Networks
Pierre-Yves Libouban, Samia Aci-Sèche, Jose Carlos Gómez-Tamayo, et al.
F1000Research
|
February 19, 2021
Benchmark assessment of molecular geometries and energies from small molecule force fields
Victoria T Lim, David F Hahn, Gary Tresadern, et al.
Journal of Chemical Information and Modeling
|
January 21, 2022
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions
Gary Tresadern, Kanaka Tatikola, Javier Cabrera, et al.
Journal of Chemical Information and Modeling
|
November 16, 2025
REINFORCE-ING Chemical Language Models for Drug Discovery
Morgan Thomas, Albert Bou, Jose Carlos Gómez-Tamayo, et al.
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of 10
Search research articles
Search
Showing results (21-30 of 99) with videos related to
Sort By:
Page
of 10
Journal of Chemical Theory and Computation
|
February 19, 2019
Predicting Activity Cliffs with Free-Energy Perturbation
Laura Pérez-Benito, Nil Casajuana-Martin, Mireia Jiménez-Rosés, et al.
Rapid Communications in Mass Spectrometry : RCM
|
November 19, 2011
Product ion mobility as a promising tool for assignment of positional isomers of drug metabolites
Filip Cuyckens, Carola Wassvik, Russell J Mortishire-Smith, et al.
Chemical Science
|
May 17, 2021
Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations
Angus T Voice, Gary Tresadern, Rebecca M Twidale, et al.
Journal of Chemical Information and Modeling
|
February 28, 2019
Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5
Claudia Llinas Del Torrent, Nil Casajuana-Martin, Leonardo Pardo, et al.
Journal of Chemical Information and Modeling
|
April 24, 2023
MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands
Sridip Parui, James C Robertson, Sandeep Somani, et al.
Journal of Chemical Information and Modeling
|
June 19, 2024
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions
David F Hahn, Vytautas Gapsys, Bert L de Groot, et al.
International Journal of Molecular Sciences
|
November 25, 2023
The Impact of Data on Structure-Based Binding Affinity Predictions Using Deep Neural Networks
Pierre-Yves Libouban, Samia Aci-Sèche, Jose Carlos Gómez-Tamayo, et al.
F1000Research
|
February 19, 2021
Benchmark assessment of molecular geometries and energies from small molecule force fields
Victoria T Lim, David F Hahn, Gary Tresadern, et al.
Journal of Chemical Information and Modeling
|
January 21, 2022
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions
Gary Tresadern, Kanaka Tatikola, Javier Cabrera, et al.
Journal of Chemical Information and Modeling
|
November 16, 2025
REINFORCE-ING Chemical Language Models for Drug Discovery
Morgan Thomas, Albert Bou, Jose Carlos Gómez-Tamayo, et al.
Page
of 10