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6 results in Authors: Adriaan IJzerman

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

1,303

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Theoretical and Computational Chemistry

Working Paper

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

142

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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

904

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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

131

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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

1,067

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Biological and Medicinal Chemistry

Working Paper

Design, Synthesis and Pharmacological Profile of LUF7746, a Novel Covalent Partial Agonist for the Adenosine A1 Receptor

Xue Yang, Majlen Dilweg, Dion Osemwengie, Lindsey Burggraaff, Daan van der Es, Laura Heitman, Adriaan P. IJzerman

Version 1 posted 27 February 2020

568

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6 results in Adriaan IJzerman in Authors: Adriaan IJzerman

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

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

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

Design, Synthesis and Pharmacological Profile of LUF7746, a Novel Covalent Partial Agonist for the Adenosine A1 Receptor

6 results in Authors: Adriaan IJzerman