OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Cheminformatics is 33. 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 2021-06-01 to 2025-06-01.)

Article	Citations
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification	383
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision	211
Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder	96
Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding	80
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials	75
Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands	69
Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients	59
Generating diversity and securing completeness in algorithmic retrosynthesis	58
Transformer-based molecular optimization beyond matched molecular pairs	55
Assessing interaction recovery of predicted protein-ligand poses	54
Explainable uncertainty quantifications for deep learning-based molecular property prediction	51
Paths to cheminformatics: Q&A with Ann M. Richard	50
Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning	50
Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph	50
Deep learning of multimodal networks with topological regularization for drug repositioning	48
VSFlow: an open-source ligand-based virtual screening tool	48
Reproducible untargeted metabolomics workflow for exhaustive MS2 data acquisition of MS1 features	47
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions	47
MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data	44
Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action	43
One chiral fingerprint to find them all	41
AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry	41
PMF-CPI: assessing drug selectivity with a pretrained multi-functional model for compound–protein interactions	40
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery	39
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application	39

ELECTRA-DTA: a new compound-protein binding affinity prediction model based on the contextualized sequence encoding	39
Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction	37
Bitter peptide prediction using graph neural networks	37
Splitting chemical structure data sets for federated privacy-preserving machine learning	35
Explaining compound activity predictions with a substructure-aware loss for graph neural networks	35
The BinDiscover database: a biology-focused meta-analysis tool for 156,000 GC–TOF MS metabolome samples	35
Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network	34
PyL3dMD: Python LAMMPS 3D molecular descriptors package	33