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 2021-09-01 to 2025-09-01.)

Article	Citations
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision	239
Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder	110
Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding	88
Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands	88
Generating diversity and securing completeness in algorithmic retrosynthesis	82
Assessing interaction recovery of predicted protein-ligand poses	74
Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning	68
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification	67
HERGAI: an artificial intelligence tool for structure-based prediction of hERG inhibitors	65
Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients	65
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials	58
Explainable uncertainty quantifications for deep learning-based molecular property prediction	58
Transformer-based molecular optimization beyond matched molecular pairs	57
Biosynfoni: a biosynthesis-informed and interpretable lightweight molecular fingerprint	57
Paths to cheminformatics: Q&A with Ann M. Richard	51
Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph	51
MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data	48
AdapTor: Adaptive Topological Regression for quantitative structure–activity relationship modeling	46
Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action	46
Deep learning of multimodal networks with topological regularization for drug repositioning	46
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions	45
VSFlow: an open-source ligand-based virtual screening tool	44
Reproducible untargeted metabolomics workflow for exhaustive MS2 data acquisition of MS1 features	41
PMF-CPI: assessing drug selectivity with a pretrained multi-functional model for compound–protein interactions	41
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery	41

One chiral fingerprint to find them all	40
ELECTRA-DTA: a new compound-protein binding affinity prediction model based on the contextualized sequence encoding	39
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application	38
AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry	38
Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction	36
Implementation of an open chemistry knowledge base with a Semantic Wiki	36
Crossover operators for molecular graphs with an application to virtual drug screening	34
Explaining compound activity predictions with a substructure-aware loss for graph neural networks	34