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16 results in Authors: Gerard van Westen

Theoretical and Computational Chemistry

Working Paper

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

Xuhan Liu, Kai Ye, Herman Van Vlijmen, Adriaan P. IJzerman, Gerard JP Van westen

Version 3 posted 16 April 2019

1,339

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Analytical Chemistry

Working Paper

GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation

Martin Šícho, Xuhan Liu, Daniel Svozil, Gerard van Westen

Version 2 posted 08 June 2021

1,103

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Theoretical and Computational Chemistry

Working Paper

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

890

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Citations

Biological and Medicinal Chemistry

Working Paper

Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of IMP Type Metallo-β-Lactamases

Kamaleddin Tehrani, Nicola Wade, Vida Mashayekhi, Nora Brüchle, Willem Jespers, Koen Voskuil, Diego Pesce, Matthijs J. van Haren, Gerard van Westen, Nathaniel Martin

Version 1 posted 08 December 2020

395

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Theoretical and Computational Chemistry

Working Paper

AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models

Andrius Bernatavicius, Martin Šícho, Antonius Janssen, Alan Kai Hassen, Mike Preuss, Gerard van Westen

Version 2 posted 18 April 2024

933

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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

228

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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

456

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Theoretical and Computational Chemistry

Working Paper

DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology

Xuhan Liu, Kai Ye, Herman Van Vlijmen, Michael T. M. Emmerich, Adriaan P. IJzerman, Gerard van Westen

Version 2 posted 27 April 2021

929

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Citations

Biological and Medicinal Chemistry

Working Paper

Development of an Affinity-Based Probe to profile endogenous Human Adenosine A3 Receptor Expression

Bert Beerkens, Inge Snijders, Joep Snoeck, Rongfang Liu, Anton Tool, Sylvia Le Dévédec, Willem Jespers, Taco Kuijpers, Gerard van Westen, Laura Heitman, Adriaan IJzerman, Daan van der Es

Version 1 posted 17 April 2023

163

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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

1,111

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16 results in Gerard van Westen in Authors: Gerard van Westen

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation

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

Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of IMP Type Metallo-β-Lactamases

AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models

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

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

DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology

Development of an Affinity-Based Probe to profile endogenous Human Adenosine A3 Receptor Expression

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

16 results in Authors: Gerard van Westen