Alessandra Roncaglioni

Mario Negri Institute for Pharmacological Research — Italy

Computer Science · Physical Sciences

31h-index3.6kcitations183works2.22yr avg
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Research Topics

Computational Drug Discovery Methods(104), Pesticide Residue Analysis and Safety(33), Effects and risks of endocrine disrupting chemicals(31), Analytical Chemistry and Chromatography(19), Environmental Toxicology and Ecotoxicology(18)

Publications183 total

Advancing the implementation of artificial intelligence in regulatory frameworks for chemical safety assessment by defining robust readiness criteria
Frontiers in Artificial Intelligence·2026Open Access
Simulation of the Impact of Pesticides on Pollinators Under Different Conditions Using Correlation Weighting of Quasi-SMILES Components Together with the Index of Ideality of Correlation (IIC)
Journal of Xenobiotics·2026Open Access
Predicting acute developmental toxicity of chemicals in embryos of the African clawed frog (Xenopus laevis): Calibration and validation of regression-based quantitative structure activity relationship models for hazard assessment of chemicals in anuran amphibians
Toxicology Letters·2026Open Access
Structure–Activity Relationship of Protein-Mediated Molecular Initiating Events of Organ-Specific Toxicities
Chemical Research in Toxicology·2025Open Access
SILIFOOD: a tool to support the risk assessment of non-evaluated food contact material substances
NAM journal.·2025Open Access
QSAR Models for Predicting Oral Bioavailability and Volume of Distribution and Their Application in Mapping the TK Space of Endocrine Disruptors
Journal of Xenobiotics·2025Open Access
Simulation of Fish Acute Toxicity of Pharmaceuticals Using Simplified Molecular Input Line Entry System (SMILES) Notation as a Representation of Molecular Structure
International Journal of Molecular Sciences·2025Open Access
Mixture of experts for multitask learning in cardiotoxicity assessment
Journal of Cheminformatics·2025· 1 citedOpen Access
Advancing Human and Environmental Safety Science Using <i>In Silico</i> Methods
Chemical Research in Toxicology·2025
New QSPR/QSAR Models for Organic and Inorganic Compounds: Similarity and Dissimilarity
Inorganics·2025· 1 citedOpen Access
QSAR Models for Oral Bioavailability and Volume of Distribution and Their Application to the Mapping of the TK Space of Endocrine Disruptors
Preprints.org·2025Open Access
An in silico protocol for endocrine activity assessment: Integrating predictions, experimental evidence, and expert reviews across estrogen, androgen, thyroid, and steroidogenesis modalities
Computational Toxicology·2025· 2 cited
In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm
Macromol—A Journal of Macromolecular Research·2025· 2 citedOpen Access
DockTox: Targeting molecular initiating events in organ toxicity through molecular docking
Toxicology·2025· 5 citedOpen Access
Using the Coefficient of Conformism of a Correlative Prediction in Simulation of Cardiotoxicity
Toxics·2025· 1 citedOpen Access
Corrigendum to “Health risk assessment for dietary exposure to 3-monochloropropane-1,2-diol, 2-monochloropropane-1,3-diol, and glycidol for Italian consumers” [Chemosphere 365 (2024) 143339]
Chemosphere·2025
Semi-Correlations for the Simulation of Dermal Toxicity
Toxics·2025Open Access
Las Vegas algorithm in the prediction of intrinsic solubility of drug-like compounds
Journal of Molecular Graphics and Modelling·2025· 3 cited
Predicting Acute Oral Toxicity in Bobwhite Quail: Development of QSAR Models for LD50
Environments·2025· 2 citedOpen Access
Refined methodologies for probabilistic dietary exposure assessment for food contaminants based on the observed individual means methodology
Journal of Exposure Science & Environmental Epidemiology·2025Open Access
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Frequent Co-authors

Emilio Benfenati(46), Anna Lombardo(11), Domenico Gadaleta(9), Alberto Manganaro(9), Cosimo Toma(7), Andrey A. Toropov(7), Alla P. Toropova(7), Kamel Mansouri(6), Giuseppe Felice Mangiatordi(6), Giuseppina Gini(6), Orazio Nicolotti(5), Serena Manganelli(5), Robert Ralló(5), Nadège Piclin(5), Alexander Tropsha(4), Alexandre Varnek(4), Alexey Zakharov(4), Chris Grulke(4), Daniela Trisciuzzi(4), Denis Fourches(4)