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Gerard J. P. van Westen

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

Biological and Medicinal Chemistry

Papyrus - A large scale curated dataset aimed at bioactivity predictions

Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Ad P. IJzerman, Bob van de Water, Gerard J. P. van Westen

Version 1 posted 01 November 2021

1,364

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1

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Biological and Medicinal Chemistry

UnCorrupt SMILES: a novel approach to de novo design

Linde Schoenmaker, Olivier J. M. Béquignon, Willem Jespers, Gerard J. P. van Westen

Version 2 posted 14 November 2022

440

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Theoretical and Computational Chemistry

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, Olivier J. M. Béquignon, Marina Gorostiola González, Remco L. van den Broek, Andrius Bernatavicius, J. G. Coen van Hasselt, Piet. H. van der Graaf, Gerard J. P. van Westen

Version 1 posted 05 March 2024

210

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Theoretical and Computational Chemistry

Identifying Novel Inhibitors for Hepatic Organic Ani-on Transporting Polypeptides by Machine-learning based Virtual Screening

Alzbeta Tuerkova, Brandon Bongers, Ulf Norinder, Orsolya Ungvári, Virag Szekely, Andrey Tarnovskiy, Gergely Szakács, Csilla Özvegy-Laczka, Gerard J. P. van Westen, Barbara Zdrazil

Version 1 posted 07 December 2021

371

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Theoretical and Computational Chemistry

DrugEx v3: Scaffold-Constrained Drug Design with Graph Transformer-based Reinforcement Learning

Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen

Version 1 posted 06 December 2021

1,060

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1

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