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7 results in Authors: Herman Van Vlijmen

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Shunzhou Wan, Agastya P. Bhati, David W. Wright, Alexander D. Wade, Gary Tresadern, Herman van Vlijmen, Peter V. Coveney

Version 1 posted 14 March 2022

229

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Theoretical and Computational Chemistry

Working Paper

Mechanism of Covalent Binding of Ibrutinib to Bruton’s Tyrosine Kinase revealed by QM/MM Calculations

Angus Voice, Gary Tresadern, Rebecca Twidale, Herman Van Vlijmen, Adrian Mulholland

Version 1 posted 29 October 2020

482

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Biological and Medicinal Chemistry

Working Paper

Application of ESMACS Binding Free Energy Protocols to Diverse Datasets: Bromodomain-Containing Protein 4

David Wright, Shunzhou Wan, Christophe Meyer, Herman Van Vlijmen, Gary Tresadern, Peter Coveney

Version 2 posted 04 March 2019

1,172

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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

1,413

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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

1,004

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Citations

Biological and Medicinal Chemistry

Working Paper

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

David Wright, Fouad Husseini, Shunzhou Wan, Christophe Meyer, Herman Van Vlijmen, Gary Tresadern, Peter Coveney

Version 1 posted 02 July 2019

713

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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

1,286

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7 results in Herman Van Vlijmen in Authors: Herman Van Vlijmen

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Mechanism of Covalent Binding of Ibrutinib to Bruton’s Tyrosine Kinase revealed by QM/MM Calculations

Application of ESMACS Binding Free Energy Protocols to Diverse Datasets: Bromodomain-Containing Protein 4

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

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

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

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

7 results in Authors: Herman Van Vlijmen