OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Cheminformatics is 34. 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 2021-11-01 to 2025-11-01.)

Article	Citations
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision	120
Biosynfoni: a biosynthesis-informed and interpretable lightweight molecular fingerprint	81
HERGAI: an artificial intelligence tool for structure-based prediction of hERG inhibitors	76
Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients	73
Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning	73
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification	64
Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands	63
Generating diversity and securing completeness in algorithmic retrosynthesis	62
Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder	61
Transformer-based molecular optimization beyond matched molecular pairs	61
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials	56
Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding	54
Assessing interaction recovery of predicted protein-ligand poses	53
Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph	51
Explainable uncertainty quantifications for deep learning-based molecular property prediction	51
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions	49
Paths to cheminformatics: Q&A with Ann M. Richard	48
MolPrice: assessing synthetic accessibility of molecules based on market value	46
AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry	45
AdapTor: Adaptive Topological Regression for quantitative structure–activity relationship modeling	42
VSFlow: an open-source ligand-based virtual screening tool	42
Reproducible untargeted metabolomics workflow for exhaustive MS2 data acquisition of MS1 features	42
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery	42
Deep learning of multimodal networks with topological regularization for drug repositioning	40
One chiral fingerprint to find them all	38

PMF-CPI: assessing drug selectivity with a pretrained multi-functional model for compound–protein interactions	38
ELECTRA-DTA: a new compound-protein binding affinity prediction model based on the contextualized sequence encoding	36
Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action	36
MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data	36
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application	35
Splitting chemical structure data sets for federated privacy-preserving machine learning	35
Bitter peptide prediction using graph neural networks	34
The BinDiscover database: a biology-focused meta-analysis tool for 156,000 GC–TOF MS metabolome samples	34
Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction	34
Advancements in thermochemical predictions: a multi-output thermodynamics-informed neural network approach	34