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Computational Toxicology cover

Computational Toxicology

IF2.9
Papers304
Citations794
Journal Papers 333
Publication Date
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A library-wide cytotoxicity filter is not uniform: Bound provenance, testability and coverage in ToxCast invitrodb v4.3
deleteComputational Toxicology
IF2.9
delete2026-10-05
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PREAI
deleteJanuary G. Msemakweli; Victor Okpanachi; Iddi Mapande
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Development of an interpretable structural similarity-driven machine learning framework for neurotoxicity prediction
deleteComputational Toxicology
IF2.9
delete2026-09-28
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PREAI
deleteSapna Kumari Pandey; Kunal Roy
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Advancing FAIR and integrative physiologically based kinetic (PBK) modelling for polymer safety assessment: A scoping review linking artificial intelligence, in vitro dosimetry, internal exposure, and regulatory science in the context of evolving REACH requirements
deleteComputational Toxicology
IF2.9
delete2026-09-24
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PREAI
deleteSmita Kumbhar; Gautami Bhosale; Dipesh Bagul
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Quantum toxic burden index: a quantum-mechanical framework for modeling environmental exposure mixtures
deleteComputational Toxicology
IF2.9
delete2026-09-19
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PREAI
deleteJanuary G. Msemakweli; Hussein Mohamed; Laurel Kivuyo; Victor Okpanachi
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Computational ecotoxicological framework targeting different-sized oligomers of microplastics with electron transport chain regulatory proteins of Lumbricus terrestris
deleteComputational Toxicology
IF2.9
delete2026-09-19
delete0
PREAI
deleteSwagatam Das; Eric D. Van Hullebusch; Silvia Celletti; Padmanaban Velayudhaperumal Chellam
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Evaluation of a mammalian physiologically based kinetic framework for multi-route and cross-species prediction of nano- and microparticle biodistribution
deleteComputational Toxicology
IF2.9
delete2026-09-15
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deleteOAAI
deleteBingqing Lu; Jiaqi Wang; Damian Roelofsen; Jordi Minnema; D.A. Matthijs de Winter; Christiaan J.E. Delmaar; A. Jan Hendriks; Caterina Zillien; Ad M.J. Ragas
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Parameterisation of PBK models to predict early-life chemical exposure across biological barriers: Applications to placental, blood-brain barrier, and lactational transfer
deleteComputational Toxicology
IF2.9
delete2026-09-11
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deleteOAAI
deleteAntonio F. Hernández; Keyvin Darney; Jean-Lou C.M. Dorne; Francesca Metruccio; Alicia Paini; Emanuela Testai; Jochem Louisse
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Machine-readable immune ontogeny maps for AOP-anchoring: A critical review
deleteComputational Toxicology
IF2.9
delete2026-09-10
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PREAI
deleteRajesh Pamanji
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deleteComputational Toxicology
IF2.9
delete2026-08-31
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PREAI
deleteJuan E. López-Cervantes; Carlos Z. Gómez-Castro; Luis A. Zárate-Hernández; Rosa L. Camacho-Mendoza; Simplicio Montiel-González; José M. Vásquez-Pérez; Marco A. Franco-Pérez; Julián Cruz-Borbolla
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Dual-site binding of BPA analogs to thyroid receptor alpha: A comprehensive computational study with relevance to autoimmunity and toxicological assessment
deleteComputational Toxicology
IF2.9
delete2026-08-27
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deleteRajesh Kumar Pathak; Alberto Fernández; Vikas Kumar
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Standardized toxicity data curation pipeline: A systematic evaluation of data quality control on QSAR model reproducibility and reliability
deleteComputational Toxicology
IF2.9
delete2026-08-05
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PREAI
deleteWenjie Zhu; Yifan Liu; Yuejie Wang; Pan Feng
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PBPKO: an ontology for standardizing and harmonizing physiologically based pharmacokinetic (PBPK) models
deleteComputational Toxicology
IF2.9
delete2026-08-01
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PREAI
deleteKumar, Saurav; Sharma, Shubh; Panov, Pance; Kruisselbrink, Johannes W.; Ribas, Antonio Moreno; Deepika, Deepika; Kumar, Vikas
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A three-tier in silico toxicology framework for formulated essential-oil nanocapsules: integrating molecular hazard, release kinetics and nano-bioavailability for safe-and-sustainable-by-design assessment
deleteComputational Toxicology
IF2.9
delete2026-08-01
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PREAI
deletede-la-Huerta, Sergio; Diez-Cabanes, Valentin; Gutierrez-Vega, Alberto; Martel, Sonia; Rumbo, Carlos; Marcos, Pedro A.; Bol, Alfredo; Marson, Domenico; Laurini, Erik; Aparicio, Santiago
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Improving concentration–response analysis by handling outlier concentrations
deleteComputational Toxicology
IF2.9
delete2026-07-16
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deleteElisa Huiying Zhou; Franziska Kappenberg; Jörg Rahnenführer
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TIP: An open-access web resource for transporter interaction prediction
deleteComputational Toxicology
IF2.9
delete2026-07-11
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PREAI
deleteAnastasia V. Rudik; Georgy A. Khodos; Leonid A. Stolbov; Alexey А. Lagunin; Dmitry A. Filimonov; Vladimir.V. Poroikov
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Integrating multi-biomarker in silico ventricular cell models with ranking algorithms for enhanced prediction of drug-induced cardiac risk
deleteComputational Toxicology
IF2.9
delete2026-07-09
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PREAI
deleteUlfa Latifa Hanum; Ali Ikhsanul Qauli; Yunendah Nur Fuadah; Aroli Marcellinus; Ki Moo Lim
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Mathematical model for thyroid hormone regulation in foetal rat brain
deleteComputational Toxicology
IF2.9
delete2026-07-01
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PREAI
deleteThompson, Courtney, V; Leedale, Joseph A.; Charlton, Alex; Webb, Steven D.; Currie, Richard
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Regulatory-relevant QSAR-qRA modeling framework for mechanistic and predictive assessment of PPARγ inhibitory activity
deleteComputational Toxicology
IF2.9
delete2026-07-01
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PREAI
deletePandey, Sapna Kumari; Roy, Kunal
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Revisiting the Threshold of Toxicological Concern: a computational framework for structural classification, cross-scheme comparison and opportunities for refinement
deleteComputational Toxicology
IF2.9
delete2026-07-01
delete0
PREAI
deletePatlewicz, Grace; Mihalchik, Amy L.
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Advancing aquatic hazard assessment: Curated fish toxicity data and benchmarking of predictive models
deleteComputational Toxicology
IF2.9
delete2026-07-01
delete0
PREAI
deleteKaramertzanis, Panagiotis G.; Ekholm, Heidi; Yli-Tuomola, Aliisa; Nyman, Anna-Maija; Andreou, Kostas; Cesnaitis, Romanas; Bonnomet, Vincent; Prevedouros, Konstantinos
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