Herman van Vlijmen

Orcid: 0000-0002-1915-3141

Affiliations:
  • Discovery Sciences, Janssen Research and Development, Beerse, Belgium


According to our database1, Herman van Vlijmen authored at least 36 papers between 1988 and 2024.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

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Bibliography

2024
Quantum extremal learning.
Quantum Mach. Intell., December, 2024

2023
DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning.
J. Cheminformatics, December, 2023

2022
Divide and Conquer. Pocket-Opening Mixed-Solvent Simulations in the Perspective of Docking Virtual Screening Applications for Drug Discovery.
J. Chem. Inf. Model., 2022

The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions.
J. Chem. Inf. Model., 2022

2021
DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology.
J. Cheminformatics, 2021

2020
Assessment of the Fragment Docking Program SEED.
J. Chem. Inf. Model., 2020

Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation.
J. Chem. Inf. Model., 2020

Annotation of Allosteric Compounds to Enhance Bioactivity Modeling for Class A GPCRs.
J. Chem. Inf. Model., 2020

Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors.
J. Chem. Inf. Model., 2020

Quantitative prediction of selectivity between the A<sub>1</sub> and A<sub>2A</sub> adenosine receptors.
J. Cheminformatics, 2020

The Need of Industry to Go FAIR.
Data Intell., 2020

2019
Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors.
J. Chem. Inf. Model., 2019

Advances and Challenges in Computational Target Prediction.
J. Chem. Inf. Model., 2019

An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor.
J. Cheminformatics, 2019

Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling.
J. Cheminformatics, 2019

2018
Large-Scale Validation of Mixed-Solvent Simulations to Assess Hotspots at Protein-Protein Interaction Interfaces.
J. Chem. Inf. Model., 2018

2017
Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling.
J. Chem. Inf. Model., December, 2017

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set.
J. Cheminformatics, 2017

Computational chemistry at Janssen.
J. Comput. Aided Mol. Des., 2017

2016
Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening.
J. Chem. Inf. Model., 2016

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.
J. Comput. Aided Mol. Des., 2016

In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor.
J. Comput. Aided Mol. Des., 2016

2015
QQ-SNV: single nucleotide variant detection at low frequency by comparing the quality quantiles.
BMC Bioinform., 2015

2014
Selecting an Optimal Number of Binding Site Waters To Improve Virtual Screening Enrichments Against the Adenosine A<sub>2A</sub> Receptor.
J. Chem. Inf. Model., 2014

Multi-model inference using mixed effects from a linear regression based genetic algorithm.
BMC Bioinform., 2014

2013
Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data.
PLoS Comput. Biol., 2013

Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets.
J. Cheminformatics, 2013

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets.
J. Cheminformatics, 2013

2012
Cheminformatics.
Commun. ACM, 2012

Using Multiobjective Optimization and Energy Minimization to Design an Isoform-Selective Ligand of the 14-3-3 Protein.
Proceedings of the Leveraging Applications of Formal Methods, Verification and Validation. Applications and Case Studies, 2012

2011
Cross-validated stepwise regression for identification of novel non-nucleoside reverse transcriptase inhibitor resistance associated mutations.
BMC Bioinform., 2011

2010
Molecular bioactivity extrapolation to novel targets by support vector machines.
J. Cheminformatics, 2010

A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization.
BMC Bioinform., 2010

2002
3D QSAR (COMFA) of a series of potent and highly selective VLA-4 antagonists.
J. Comput. Aided Mol. Des., 2002

1989
Molecular modeling of a putative antagonist binding site on helix III of the β-adrenoceptor.
J. Comput. Aided Mol. Des., 1989

1988
A molecular graphics study exploring a putative ligand binding site of the<i>β</i>-adrenoceptor.
J. Comput. Aided Mol. Des., 1988


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