Marcel L Verdonk
7PUBLICATIONS
14CO-AUTHORS
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Publications (7)
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|Jul 04, 2025
Accelerating fragment-based drug discovery using grand canonical nonequilibrium candidate Monte Carlo.William G Poole, Marley L Samways, Davide Branduardi
|Oct 27, 2021
Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.David Norton, William G Bonnette, James F Callahan
|Oct 13, 2021
Generation of Quantum Configurational Ensembles Using Approximate Potentials.João Morado, Paul N Mortenson, J Willem M Nissink
|Mar 22, 2021
ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields.João Morado, Paul N Mortenson, Marcel L Verdonk
|Sep 26, 2019
Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Using a Graph-Convolutional Deep Neural Network.Prakash Chandra Rathi, R Frederick Ludlow, Marcel L Verdonk
|Jul 18, 2017
The Fragment Network: A Chemistry Recommendation Engine Built Using a Graph Database.Richard J Hall, Christopher W Murray, Marcel L Verdonk
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Frequent Collaborators
3 joint publications
Jonathan W Essex
2 joint publications
João Morado
2 joint publications
Paul N Mortenson
2 joint publications
Richard A Ward
2 joint publications
Chris-Kriton Skylaris
1 joint publications
Richard J Hall
1 joint publications
J Willem M Nissink
1 joint publications
David Norton
1 joint publications
Jeffrey K Kerns
1 joint publications
Henriëtte M G Willems
