ArticleJournal of chemical information and modeling2024
Real-World Molecular Out-Of-Distribution: Specification and Investigation.
Article in Journal of chemical information and modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
27 citing papers in PubMed, 30 citations in OpenAlex.
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- Chemical language models for early-stage drug discovery: applications, pitfalls, and future directions.Journal of computer-aided molecular design · 2026Review
- A novel framework for the discovery of MAPK-activated protein kinase 2 (MAPKAPK2) inhibitors using a multi-feature deep learning ensemble.Journal of computer-aided molecular design · 2026Article
- Uncertainty Quantification with Domain Classification Models for Acetylcholinesterase Inhibition.Journal of chemical information and modeling · 2026Article
- ADMET-XSpec: A Tool for Systematic Cross-Species Data Integration in ADMET Prediction.Chemical research in toxicology · 2026Article
- Machine-Learning-Driven Optimization of Functional Excipients and Their Biointeractions in Drug Formulations.ACS pharmacology & translational science · 2026Review
- Trust Beyond Accuracy: Conformal Uncertainty Quantification Reveals the Generalization Gap in Polymer Glass Transition Temperature Prediction.ACS omega · 2026Article
- Navigating chemical-linguistic sharing space with heterogeneous molecular encoding.Nature communications · 2026Article
- A Decision-Oriented Calibrated Screening Workflow for Tylosin Derivatives: Closed-Loop MIC Validation AgainstAntibiotics (Basel, Switzerland) · 2026Article
- Informative relational learning for adverse reaction prediction with enhanced generalization to novel drugs.Bioinformatics (Oxford, England) · 2026Article
- Revisiting ADMET prediction reliability under real-world challenges in the foundation model era.Journal of cheminformatics · 2026Article
- Fine-Tuning DiffDock-L for Allosteric Kinase Docking.Journal of chemical information and modeling · 2026Article
- Explicit Applicability Domain Calculations Can Help Determine When Uncertainty Estimates Are Less Reliable.ACS omega · 2026Article
- Uncertainty Quantification in Molecular Machine Learning for Property Predictions under Data Shifts.Journal of chemical information and modeling · 2026Article
- Molecular deep learning at the edge of chemical space.Nature machine intelligence · 2026Article
- How to build machine learning models able to extrapolate from standard to modified peptides.Journal of cheminformatics · 2025Article
- Evaluating Machine Learning Models for Molecular Property Prediction: Performance and Robustness on Out-of-Distribution Data.Journal of chemical information and modeling · 2025Article
- UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines.Journal of cheminformatics · 2025Article
- A Database for Large-Scale Docking and Experimental Results.Journal of chemical information and modeling · 2025Article
- Challenging Reaction Prediction Models to Generalize to Novel Chemistry.ACS central science · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This study presents a rigorous framework for investigating molecular out-of-distribution (MOOD) generalization in drug discovery. The concept of MOOD is first clarified through a
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.