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

Biological and Medicinal Chemistry

Working Paper

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

1,487

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Biological and Medicinal Chemistry

Working Paper

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

595

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Biological and Medicinal Chemistry

Working Paper

Excuse me, there is a mutant in my bioactivity soup! A comprehensive analysis of the genetic variability landscape of bioactivity databases and its effect on activity modelling

Marina Gorostiola González, Olivier J. M. Béquignon, Emma Manners, Anna Gaulton, Prudence Mutowo, Elisabeth Dawson, Barbara Zdrazil, Andrew R. Leach, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen

Version 1 posted 24 June 2024

437

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Theoretical and Computational Chemistry

Working Paper

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

493

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Theoretical and Computational Chemistry

Working Paper

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

1,293

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Theoretical and Computational Chemistry

Working Paper

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

595

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Theoretical and Computational Chemistry

Working Paper

Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design

Helle W. van den Maagdenberg, Jikke de Mol van Otterloo, J. G. Coen van Hasselt, Piet H. van der Graaf, Gerard J. P. van Westen

Version 2 posted 09 April 2025

421

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Biological and Medicinal Chemistry

Working Paper

Keep looking at the negative side: improved detection of drug-induced liver injury with non-hepatotoxicant data oversampling

Olivier JM BÉQUIGNON, Steven Wink, Steven W. Hiemstra, J. E. Fokkelman-Klip, Wouter den Hollander, Giulia Callegaro, Bob van de Water, Gerard J. P. van Westen

Version 2 posted 18 April 2025

125

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

Papyrus - A large scale curated dataset aimed at bioactivity predictions

UnCorrupt SMILES: a novel approach to de novo design

Excuse me, there is a mutant in my bioactivity soup! A comprehensive analysis of the genetic variability landscape of bioactivity databases and its effect on activity modelling

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

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

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

Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design

Keep looking at the negative side: improved detection of drug-induced liver injury with non-hepatotoxicant data oversampling

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