OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Cheminformatics is 35. 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 2022-01-01 to 2026-01-01.)

Article	Citations
Biosynfoni: a biosynthesis-informed and interpretable lightweight molecular fingerprint	148
Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning	97
HERGAI: an artificial intelligence tool for structure-based prediction of hERG inhibitors	81
Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands	80
Generating diversity and securing completeness in algorithmic retrosynthesis	78
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification	70
Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding	66
Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients	63
Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder	62
Transformer-based molecular optimization beyond matched molecular pairs	59
Explainable uncertainty quantifications for deep learning-based molecular property prediction	54
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials	53
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
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions	50
Paths to cheminformatics: Q&A with Ann M. Richard	49
MolPrice: assessing synthetic accessibility of molecules based on market value	47
Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action	47
PMF-CPI: assessing drug selectivity with a pretrained multi-functional model for compound–protein interactions	45
NPBS Atlas: a comprehensive data resource for exploring the biological sources of natural products	44
Reproducible untargeted metabolomics workflow for exhaustive MS2 data acquisition of MS1 features	44
AdapTor: Adaptive Topological Regression for quantitative structure–activity relationship modeling	43
MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data	39
Novel molecule design with POWGAN, a policy-optimized Wasserstein generative adversarial network	39
Machine learning to predict food effects during drug development: a comprehensive review	38

AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry	38
VSFlow: an open-source ligand-based virtual screening tool	38
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application	37
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery	36
One chiral fingerprint to find them all	36
ELECTRA-DTA: a new compound-protein binding affinity prediction model based on the contextualized sequence encoding	36
Shinyscreen: mass spectrometry data inspection and quality checking utility	35
Deep learning of multimodal networks with topological regularization for drug repositioning	35
Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction	35
Crossover operators for molecular graphs with an application to virtual drug screening	35