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 2021-05-01 to 2025-05-01.)

Article	Citations
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification	357
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision	198
Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder	93
Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding	78
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials	72
Transformer-based molecular optimization beyond matched molecular pairs	69
Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients	58
Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands	51
VSFlow: an open-source ligand-based virtual screening tool	50
Explainable uncertainty quantifications for deep learning-based molecular property prediction	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	50
Paths to cheminformatics: Q&A with Ann M. Richard	50
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions	49
Reproducible untargeted metabolomics workflow for exhaustive MS2 data acquisition of MS1 features	47
One chiral fingerprint to find them all	47
AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry	45
Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action	45
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery	44
PMF-CPI: assessing drug selectivity with a pretrained multi-functional model for compound–protein interactions	42
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application	41
ELECTRA-DTA: a new compound-protein binding affinity prediction model based on the contextualized sequence encoding	40
MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data	39
Bitter peptide prediction using graph neural networks	39
The BinDiscover database: a biology-focused meta-analysis tool for 156,000 GC–TOF MS metabolome samples	38

Explaining compound activity predictions with a substructure-aware loss for graph neural networks	38
Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction	38
Splitting chemical structure data sets for federated privacy-preserving machine learning	37
PyL3dMD: Python LAMMPS 3D molecular descriptors package	37
Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network	37
canSAR chemistry registration and standardization pipeline	35
Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion	35
Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals	35
Accelerated hit identification with target evaluation, deep learning and automated labs: prospective validation in IRAK1	33
CRAFT: a web-integrated cavity prediction tool based on flow transfer algorithm	33