OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Cheminformatics is 39. 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 2022-08-01 to 2026-08-01.)

Article	Citations
Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder	262
Generating diversity and securing completeness in algorithmic retrosynthesis	147
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials	136
Evolve with your research: stepwise system evolution from document-driven to fact-centric research data management in materials science	123
Biosynfoni: a biosynthesis-informed and interpretable lightweight molecular fingerprint	99
ANNalog: generation of MedChem-similar molecules	90
Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding	80
Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands	77
HERGAI: an artificial intelligence tool for structure-based prediction of hERG inhibitors	76
Assessing interaction recovery of predicted protein-ligand poses	71
An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification	69
ExPO: an exposure-conditioned neural operator for L1000 signature prediction	67
Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning	66
Explainable uncertainty quantifications for deep learning-based molecular property prediction	64
Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients	63
MolPrice: assessing synthetic accessibility of molecules based on market value	60
Novel molecular design via a scaffold-aware transformer with multi-scale attention mechanisms	60
AdapTor: Adaptive Topological Regression for quantitative structure–activity relationship modeling	58
Computer-aided pattern scoring (C@PS): a novel cheminformatic workflow to predict ligands with rare modes-of-action	57
Novel molecule design with POWGAN, a policy-optimized Wasserstein generative adversarial network	57
Paths to cheminformatics: Q&A with Ann M. Richard	57
NPBS Atlas: a comprehensive data resource for exploring the biological sources of natural products	55
Privileged structure-based molecular fingerprints for organic electronic materials: towards intuitive machine learning interpretation	54
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions	53
Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph	51

One chiral fingerprint to find them all	49
Machine learning to predict food effects during drug development: a comprehensive review	49
AutoTemplate: enhancing chemical reaction datasets for machine learning applications in organic chemistry	49
Deep learning of multimodal networks with topological regularization for drug repositioning	48
VSFlow: an open-source ligand-based virtual screening tool	46
EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties	46
PMF-CPI: assessing drug selectivity with a pretrained multi-functional model for compound–protein interactions	44
AdaptMol: domain adaptation for molecular image recognition with limited supervision	44
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application	42
MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data	41
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery	41
Collision-free morgan fingerprints: a principled approach to enhance machine learning performance and interpretability in chemistry	40
Explaining compound activity predictions with a substructure-aware loss for graph neural networks	40
Crossover operators for molecular graphs with an application to virtual drug screening	39
A quantum chemical dataset of interacting molecular pairs for chemical reaction studies	39