OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Cheminformatics is 31. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-02-01 to 2025-02-01.)

Article	Citations
A molecule perturbation software library and its application to study the effects of molecular design constraints	302
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification	267
COMA: efficient structure-constrained molecular generation using contractive and margin losses	164
Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions	70
STOUT: SMILES to IUPAC names using neural machine translation	69
ChemInformatics Model Explorer (CIME): exploratory analysis of chemical model explanations	67
CPSign: conformal prediction for cheminformatics modeling	66
Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules	61
ChemTables: a dataset for semantic classification on tables in chemical patents	58
RAIChU: automating the visualisation of natural product biosynthesis	55
Molecular optimization by capturing chemist’s intuition using deep neural networks	46
Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists	46
One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data	42
Development of scoring-assisted generative exploration (SAGE) and its application to dual inhibitor design for acetylcholinesterase and monoamine oxidase B	42
Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics’ Scientific Contribution Statement	41
Reply to “FAIR chemical structure in the Journal of Cheminformatics”	41
Chemical rules for optimization of chemical mutagenicity via matched molecular pairs analysis and machine learning methods	41
Data mining of PubChem bioassay records reveals diverse OXPHOS inhibitory chemotypes as potential therapeutic agents against ovarian cancer	39
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision	37
Machine intelligence-driven framework for optimized hit selection in virtual screening	36
Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta	36
Double-head transformer neural network for molecular property prediction	35
Improving chemical reaction yield prediction using pre-trained graph neural networks	35
Individual and collective human intelligence in drug design: evaluating the search strategy	35
Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening	34

Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations	34
Automated fragment formula annotation for electron ionisation, high resolution mass spectrometry: application to atmospheric measurements of halocarbons	33
FAIR chemical structures in the Journal of Cheminformatics	33
Processing binding data using an open-source workflow	33
EC-Conf: A ultra-fast diffusion model for molecular conformation generation with equivariant consistency	32
Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling	32
RanDepict: Random chemical structure depiction generator	31