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
AdapTor: Adaptive Topological Regression for quantitative structure–activity relationship modeling	50
Paths to cheminformatics: Q&A with Ann M. Richard	50
Novel molecule design with POWGAN, a policy-optimized Wasserstein generative adversarial network	49
VSFlow: an open-source ligand-based virtual screening tool	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
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
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions	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