Adriaan P. IJzerman
Orcid: 0000-0002-1182-2259
According to our database1,
Adriaan P. IJzerman
authored at least 50 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
3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors.
J. Cheminformatics, December, 2023
Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors.
J. Chem. Inf. Model., March, 2023
J. Cheminformatics, 2023
2021
Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations.
PLoS Comput. Biol., 2021
DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology.
J. Cheminformatics, 2021
Proceedings of the Artificial Neural Networks - Third Edition., 2021
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
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
Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening.
Briefings Bioinform., 2018
2017
Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set.
J. Cheminformatics, 2017
2016
Data-Driven Derivation of an "Informer Compound Set" for Improved Selection of Active Compounds in High-Throughput Screening.
J. Chem. Inf. Model., 2016
J. Chem. Inf. Model., 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
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.
J. Cheminformatics, 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
How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space.
J. Chem. Inf. Model., 2014
2013
Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data.
PLoS Comput. Biol., 2013
Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A<sub>2A</sub> Adenosine Receptor.
J. Chem. Inf. Model., 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
J. Chem. Inf. Model., 2012
2010
J. Cheminformatics, 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
2009
Stat. Anal. Data Min., 2009
Substructure Mining of GPCR Ligands Reveals Activity-Class Specific Functional Groups in an Unbiased Manner.
J. Chem. Inf. Model., 2009
Enhancing search space diversity in multi-objective evolutionary drug molecule design using niching.
Proceedings of the Genetic and Evolutionary Computation Conference, 2009
Combining Aggregation with Pareto Optimization: A Case Study in Evolutionary Molecular Design.
Proceedings of the Evolutionary Multi-Criterion Optimization, 5th International Conference, 2009
2008
Multi-RELIEF: a method to recognize specificity determining residues from multiple sequence alignments using a Machine-Learning approach for feature weighting.
Bioinform., 2008
Evolutionary algorithms for automated drug design towards target molecule properties.
Proceedings of the Genetic and Evolutionary Computation Conference, 2008
2007
An efficient, versatile and scalable pattern growth approach to mine frequent patterns in unaligned protein sequences.
Bioinform., 2007
2006
Mining a Chemical Database for Fragment Co-occurrence: Discovery of "Chemical Clichés".
J. Chem. Inf. Model., 2006
The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Drug-Like Molecules.
J. Chem. Inf. Model., 2006
J. Chem. Inf. Model., 2006
2005
Proceedings of the Advances in Intelligent Data Analysis VI, 2005
The molecule evoluator: an interactive evolutionary algorithm for designing drug molecules.
Proceedings of the Genetic and Evolutionary Computation Conference, 2005
Proceedings of the IEEE Congress on Evolutionary Computation, 2005
2003
Proceedings of the Advances in Intelligent Data Analysis V, 2003
1995
Relative binding orientations of adenosine A<sub>1</sub> receptor ligands - A test case for Distributed Multipole Analysis in medicinal chemistry.
J. Comput. Aided Mol. Des., 1995
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