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 2021-08-01 to 2025-08-01.)

Article	Citations
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision	230
Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder	108
Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding	85
Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands	80
Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients	77
Transformer-based molecular optimization beyond matched molecular pairs	72
Explainable uncertainty quantifications for deep learning-based molecular property prediction	66
Generating diversity and securing completeness in algorithmic retrosynthesis	65
Assessing interaction recovery of predicted protein-ligand poses	63
Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning	61
HERGAI: an artificial intelligence tool for structure-based prediction of hERG inhibitors	57
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials	56
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification	54
Paths to cheminformatics: Q&A with Ann M. Richard	53
Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph	51
VSFlow: an open-source ligand-based virtual screening tool	49
PMF-CPI: assessing drug selectivity with a pretrained multi-functional model for compound–protein interactions	49
Reproducible untargeted metabolomics workflow for exhaustive MS2 data acquisition of MS1 features	49
Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action	48
AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry	45
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions	45
One chiral fingerprint to find them all	44
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery	44
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application	43
ELECTRA-DTA: a new compound-protein binding affinity prediction model based on the contextualized sequence encoding	41

MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data	40
Advancements in thermochemical predictions: a multi-output thermodynamics-informed neural network approach	39
Deep learning of multimodal networks with topological regularization for drug repositioning	39
Explaining compound activity predictions with a substructure-aware loss for graph neural networks	38
Implementation of an open chemistry knowledge base with a Semantic Wiki	38
The BinDiscover database: a biology-focused meta-analysis tool for 156,000 GC–TOF MS metabolome samples	37
Crossover operators for molecular graphs with an application to virtual drug screening	37
NanoBinder: a machine learning assisted nanobody binding prediction tool using Rosetta energy scores	36
Shinyscreen: mass spectrometry data inspection and quality checking utility	34