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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Gerard J.P. van Westen

4 results in Authors: Gerard J.P. van Westen

Theoretical and Computational Chemistry

DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space

Martin Sicho, Sohvi Luukkonen, Helle W. van den Maagdenberg, Linde Schoenmaker, Olivier J.M. Béquignon, Gerard J.P. van Westen

Version 2 posted 17 March 2023

652

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Theoretical and Computational Chemistry

3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors

Marina Gorostiola González, Remco L. van den Broek, Thomas G.M. Braun, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, Gerard J.P. van Westen

Version 1 posted 23 May 2023

192

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1

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Biological and Medicinal Chemistry

Towards assay-aware bioactivity model(er)s: getting a grip on biological context

Linde Schoenmaker, Enzo G. Sastrokarijo, Laura H. Heitman, Joost B. Beltman, Willem Jespers, Gerard J.P. van Westen

Version 1 posted 11 March 2025

118

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Theoretical and Computational Chemistry

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Alan Kai Hassen, Martin Sicho, Yorick J. van Aalst, Mirjam C.W. Huizenga, Darcy N.R. Reynolds, Sohvi Luukkonen, Andrius Bernatavicius, Djork-Arné Clevert, Antonius P.A. Janssen, Gerard J.P. van Westen, Mike Preuss

Version 1 posted 05 March 2024

1,124

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1

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