Herman van Vlijmen
Orcid: 0000-0002-1915-3141Affiliations:
- Discovery Sciences, Janssen Research and Development, Beerse, Belgium
According to our database1,
Herman van Vlijmen
authored at least 36 papers
between 1988 and 2023.
Collaborative distances:
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Bibliography
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
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
2019
Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors.
J. Chem. Inf. Model., 2019
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
2016
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
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
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
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