OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Cheminformatics is 38. 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 2022-06-01 to 2026-06-01.)

Article	Citations
Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder	232
Generating diversity and securing completeness in algorithmic retrosynthesis	121
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials	120
Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands	100
Evolve with your research: stepwise system evolution from document-driven to fact-centric research data management in materials science	90
Explainable uncertainty quantifications for deep learning-based molecular property prediction	90
Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients	87
Biosynfoni: a biosynthesis-informed and interpretable lightweight molecular fingerprint	76
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification	70
ANNalog: generation of MedChem-similar molecules	68
Novel molecular design via a scaffold-aware transformer with multi-scale attention mechanisms	63
Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning	63
ExPO: an exposure-conditioned neural operator for L1000 signature prediction	61
Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding	60
Assessing interaction recovery of predicted protein-ligand poses	58
HERGAI: an artificial intelligence tool for structure-based prediction of hERG inhibitors	56
Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph	51
MolPrice: assessing synthetic accessibility of molecules based on market value	51
Paths to cheminformatics: Q&A with Ann M. Richard	50
AdapTor: Adaptive Topological Regression for quantitative structure–activity relationship modeling	50
VSFlow: an open-source ligand-based virtual screening tool	49
Novel molecule design with POWGAN, a policy-optimized Wasserstein generative adversarial network	49
Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action	48
One chiral fingerprint to find them all	46
AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry	45

Adaptmol: domain adaptation for molecular image recognition with limited supervision	44
PMF-CPI: assessing drug selectivity with a pretrained multi-functional model for compound–protein interactions	44
NPBS Atlas: a comprehensive data resource for exploring the biological sources of natural products	43
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery	43
MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data	43
Deep learning of multimodal networks with topological regularization for drug repositioning	41
Privileged structure-based molecular fingerprints for organic electronic materials: towards intuitive machine learning interpretation	41
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions	40
Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction	40
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application	40
Machine learning to predict food effects during drug development: a comprehensive review	40
A quantum chemical dataset of interacting molecular pairs for chemical reaction studies	40
The BinDiscover database: a biology-focused meta-analysis tool for 156,000 GC–TOF MS metabolome samples	39
NanoBinder: a machine learning assisted nanobody binding prediction tool using Rosetta energy scores	38