ReviewChemical research in toxicology2025
Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World.
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Review in Chemical research in toxicology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 43 papers.
0numbers the graph read from it
0cells of the map it votes in
43citing papers in PubMed
–field-weighted citation impact
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
43 citing papers in PubMed.
- Artificial intelligence-driven discovery of coumarin-based therapeutics: Revolutionizing target identification and validation.Pharmaceutical science advances · 2026Review
- Integration of biological avatars and digital twins for "ex vivo clinical trials".EBioMedicine · 2026Review
- ToxiVerse: chemical bioprofiling, toxicity data sharing and customizable predictive modeling.Bioinformatics (Oxford, England) · 2026Article
- Artificial intelligence in drug discovery - what it is, where we stand and the path forward.Nature reviews. Drug discovery · 2026Review
- Domain-generalized representation learning for cross-chemical-family toxicity prediction.Scientific reports · 2026Article
- LogPpred: An AI-Based Predictive Model for Accurate Estimation of Molecular LogP.Molecules (Basel, Switzerland) · 2026Article
- Unlabeled but Not Unseen: Cytotoxicity Classification of Re(I) Tricarbonyl Complexes via K‑Means Clustering.ACS omega · 2026Article
- Beyond Molecular Structures: Investigating Demographic Factors in Drug-Induced Cardiotoxicity Prediction Models.Journal of chemical information and modeling · 2026Article
- Tox21mer, A transformer foundation model for Tox21 high-throughput concentration-response curves data.bioRxiv : the preprint server for biology · 2026Article
- The Role of ES&T in Advancing Environmental Toxicology and Chemical Risk Assessment: Past, Present, and Future.Environmental science & technology · 2026Review
- Democratizing Artificial Intelligence in Toxicology: Real-World Applications and Automated Computational Workflows.Chemical research in toxicology · 2026Review
- Benchmarking molecular representations and machine learning algorithms for asymmetric catalysis: a palladium-catalysed decarboxylative asymmetric allylic alkylation case study.Journal of cheminformatics · 2026Article
- Comparative evaluation and selection of optimal QSAR-based machine learning model for liver toxicity prediction.Molecular diversity · 2026Article
- Generative pretraining for drug molecule design with bidirectional structure-property optimization.Communications chemistry · 2026Article
- Combination of Chromatographic and Machine Learning-Driven Virtual Fractionation Identifies Aryl Hydrocarbon Receptor Agonists in Sediments.Environmental science & technology · 2026Article
- Integrative Network Pharmacology and Molecular Docking Analysis Uncovers Multi-Target Mechanisms of Alpha-Mangostin Against Acute Kidney Injury.Foods (Basel, Switzerland) · 2026Article
- Perspective on applicability of data-driven machine learning computational new approach methodologies for hazard identification in chemicals risk assessment.Journal of cheminformatics · 2026Review
- Integrating Multiview Information for Enhanced Deep Learning-Based Acute Dermal Toxicity Prediction.Journal of chemical information and modeling · 2026Article
- PEGASUS: Unlocking Polarity in Cell-Permeable Cyclic Peptides Using AI Models Built on Massively Parallel Biological Assays.Journal of medicinal chemistry · 2026Article
- ToxiVerse: A Public Platform for Chemical Toxicity Data Sharing and Customizable Predictive Modeling.bioRxiv : the preprint server for biology · 2026Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
33 authors.
Srijit SealBroad Institute of MIT and Harvard, Cambridge, Massachusetts 02142, United States.ORCID 0000-0003-2790-8679
Manas MahaleDepartment of Pharmaceutical Chemistry, Bombay College of Pharmacy, Mumbai 400098, India.ORCID 0009-0007-3867-996X
Miguel García-OrtegónDepartment of Chemistry, University of Cambridge, Cambridge CB2 1EW, U.K.ORCID 0000-0003-4372-4706
Chaitanya K JoshiDepartment of Computer Science and Technology, University of Cambridge, Cambridge CB3 0FD, U.K.
Layla Hosseini-GeramiIgnotaLabs, Cambridge CB4 0GA, U.K.
Alex BeatsonAxiom Bio, San Francisco, California 94107, United States.
Matthew GreenigDepartment of Chemistry, University of Cambridge, Cambridge CB2 1EW, U.K.
Mrinal ShekharBroad Institute of MIT and Harvard, Cambridge, Massachusetts 02142, United States.ORCID 0000-0001-8089-8858
Arijit PatraUCB Pharma U.K., Slough SL1 3WE, U.K.
Caroline WeisGSK, London WC1A 1DG, U.K.
Arash MehrjouGSK, London WC1A 1DG, U.K.
Adrien BadréNovartis Biomedical Research, Cambridge, Massachusetts 02139, United States.
Brianna PaisleyEli Lilly & Company, Indianapolis, Indiana 46285, United States.
Rhiannon LoweRelation Therapeutics, London NW1 3BG, U.K.
Shantanu SinghBroad Institute of MIT and Harvard, Cambridge, Massachusetts 02142, United States.ORCID 0000-0003-3150-3025
Falgun ShahNon Clinical Drug Safety, Merck Inc., West Point, Pennsylvania 19486, United States.
Bjarki JohannessonAstraZeneca, Pepparedsleden 1 43183 Molndal, Sweden.
Dominic WilliamsAstraZeneca, Pepparedsleden 1 43183 Molndal, Sweden.
David RouquieToxicology Data Science, Bayer SAS Crop Science Division, Valbonne Sophia-Antipolis 06560, France.ORCID 0000-0002-7796-7418
Djork-Arné ClevertPfizer, Worldwide Research, Development and Medical, Machine Learning & Computational Sciences, Berlin 10922, Germany.
Patrick SchwabGSK, London WC1A 1DG, U.K.
Nicola RichmondRecursion, London N1C 4AG, U.K.
Christos A NicolaouComputational Drug Design, Digital Science & Innovation, Novo Nordisk US R&D, Lexington, Massachusetts 02421, United States.
Raymond J GonzalezNon Clinical Drug Safety, Merck Inc., West Point, Pennsylvania 19486, United States.
Russell NavenNovartis Biomedical Research, Cambridge, Massachusetts 02139, United States.
Carolin SchrammSanofi, Babraham Research Campus, Cambridge CB22 3AT, U.K.
Lewis R VidlerEli Lilly and Company, Bracknell RG12 1PU, U.K.
Kamel MansouriNIH/NIEHS/DTT/NICEATM, Research Triangle Park, North Carolina 27709, United States.
W Patrick WaltersRelay Therapeutics, Cambridge, Massachusetts 02141, United States.ORCID 0000-0003-2860-7958
Deidre Dalmas WilkNonclinical Safety, Collegeville Pennsylvania 19426, United States.
Ola SpjuthDepartment of Pharmaceutical Biosciences and Science for Life Laboratory, Uppsala University, Uppsala 751 24, Sweden.
Anne E CarpenterBroad Institute of MIT and Harvard, Cambridge, Massachusetts 02142, United States.ORCID 0000-0003-1555-8261
Andreas BenderDepartment of Chemistry, University of Cambridge, Cambridge CB2 1EW, U.K.ORCID 0000-0002-6683-7546
Funding
Extracting rich information from biological imagesR35GM122547 · NIGMS · BROAD INSTITUTE, INC. · PI Anne E. Carpenter · 2017 to 2026
$6.2MNIGMS NIH HHS R35 GM122547
Abstract
Machine learning (ML) is increasingly valuable for predicting molecular properties and toxicity in drug discovery. However, toxicity-related end points have always been challenging to evaluate experimentally with respect to
Indexed as
Machine LearningAnimalsDrug DiscoveryHumansMolecular StructurePharmaceutical PreparationsPharmaceutical Preparations
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Read underepoch 390
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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.