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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Adriaan P. IJzerman

4 results in Authors: Adriaan P. IJzerman

Theoretical and Computational Chemistry

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

1,278

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Biological and Medicinal Chemistry

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

523

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Theoretical and Computational Chemistry

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

823

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1

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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

883

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1

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