Works by Benfenati, Emilio

Results: 134

In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm.

Published in:

Macromol, 2025, v. 5, n. 2, p. 27, doi. 10.3390/macromol5020027

By:

Toropova, Alla P.;
Toropov, Andrey A.;
Roncaglioni, Alessandra;
Benfenati, Emilio

Publication type:

Article

Monte Carlo Simulation of Pesticide Toxicity for Rainbow Trout (Oncorhynchus mykiss) Using New Criteria of Predictive Potential.

Published in:

Journal of Xenobiotics, 2025, v. 15, n. 3, p. 82, doi. 10.3390/jox15030082

By:

Toropova, Alla P.;
Toropov, Andrey A.;
Benfenati, Emilio

Publication type:

Article

QSAR Models for Predicting the Antioxidant Potential of Chemical Substances.

Published in:

Journal of Xenobiotics, 2025, v. 15, n. 3, p. 80, doi. 10.3390/jox15030080

By:

Ghironi, Sofia;
Viganò, Edoardo Luca;
Selvestrel, Gianluca;
Benfenati, Emilio

Publication type:

Article

Preparation of 4,4′-diaminodiphenylmethane-(<sup>2</sup>H<sub>4</sub>) for use as internal standard in the quantification of 4,4′-diaminodiphenylmethane.

Published in:

Journal of Labelled Compounds & Radiopharmaceuticals, 1991, v. 29, n. 6, p. 725, doi. 10.1002/jlcr.2580290614

By:

Natangelo, Marco;
Bagnati, Renzo;
Fanelli, Roberto;
Gavinelli, Marco;
Ulbricht, Claudia;
Benfenati, Emilio

Publication type:

Article

PollinERA: Understanding pesticide-Pollinator interactions to support EU Environmental Risk Assessment and policy.

Published in:

Research Ideas & Outcome Journal, 2024, p. 1, doi. 10.3897/rio.10.e127485

By:

Topping, Christopher John;
Bednarska, Agnieszka J.;
Benfenati, Emilio;
Chetcuti, Jordan;
Delso, Noa Simón;
Duan, Xiaodong;
Focks, Andreas;
Laskowski, Ryszard;
Lombardo, Anna;
Marcussen, Luna Kondrup;
Metodiev, Teodor;
Rubinigg, Michael;
Rundlöf, Maj;
Sgolastra, Fabio;
Stoyanova, Carla;
Sušanj, Gregor;
Williams, James Henty;
Ziółkowska, Elżbieta M.

Publication type:

Article

Paradox of 'ideal correlations': improved model for air half-life of persistent organic pollutants.

Published in:

Environmental Technology, 2022, v. 43, n. 16, p. 2510, doi. 10.1080/09593330.2021.1882588

By:

Toropova, Alla P.;
Toropov, Andrey A.;
Lombardo, Anna;
Lavado, Giovanna;
Benfenati, Emilio

Publication type:

Article

Comprehensive evaluation of the toxicological effects of commonly encountered synthetic cathinones using in silico methods.

Published in:

Toxicology Research, 2025, v. 14, n. 1, p. 1, doi. 10.1093/toxres/tfaf012

By:

Yalçın, Can Özgür;
Sarıaltın, Sezen Yılmaz;
Raitano, Giuseppa;
Benfenati, Emilio

Publication type:

Article

Prediction of the Partition Coefficient between Adipose Tissue and Blood for Environmental Chemicals: From Single QSAR Models to an Integrated Approach.

Published in:

Molecular Informatics, 2021, v. 40, n. 3, p. 1, doi. 10.1002/minf.202000072

By:

Cappelli, Claudia Ileana;
Manganelli, Serena;
Toma, Cosimo;
Benfenati, Emilio;
Mombelli, Enrico

Publication type:

Article

Fragment Prioritization on a Large Mutagenicity Dataset.

Published in:

Molecular Informatics, 2017, v. 36, n. 7, p. n/a, doi. 10.1002/minf.201600133

By:

Floris, Matteo;
Raitano, Giuseppa;
Medda, Ricardo;
Benfenati, Emilio

Publication type:

Article

The ToxBank Data Warehouse: Supporting the Replacement of In Vivo Repeated Dose Systemic Toxicity Testing.

Published in:

Molecular Informatics, 2013, v. 32, n. 1, p. 47, doi. 10.1002/minf.201200114

By:

Kohonen, Pekka;
Benfenati, Emilio;
Bower, David;
Ceder, Rebecca;
Crump, Michael;
Cross, Kevin;
Grafström, Roland C.;
Healy, Lyn;
Helma, Christoph;
Jeliazkova, Nina;
Jeliazkov, Vedrin;
Maggioni, Silvia;
Miller, Scott;
Myatt, Glenn;
Rautenberg, Michael;
Stacey, Glyn;
Willighagen, Egon;
Wiseman, Jeff;
Hardy, Barry

Publication type:

Article

A generalizable definition of chemical similarity for read-across.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0039-1

By:

Floris, Matteo;
Manganaro, Alberto;
Nicolotti, Orazio;
Medda, Ricardo;
Mangiatordi, Giuseppe;
Benfenati, Emilio

Publication type:

Article

Human-Based New Approach Methodologies in Developmental Toxicity Testing: A Step Ahead from the State of the Art with a Feto–Placental Organ-on-Chip Platform.

Published in:

International Journal of Environmental Research & Public Health, 2022, v. 19, n. 23, p. 15828, doi. 10.3390/ijerph192315828

By:

Luconi, Michaela;
Sogorb, Miguel A.;
Markert, Udo R.;
Benfenati, Emilio;
May, Tobias;
Wolbank, Susanne;
Roncaglioni, Alessandra;
Schmidt, Astrid;
Straccia, Marco;
Tait, Sabrina

Publication type:

Article

Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides.

Published in:

Environmental Science & Pollution Research, 2015, v. 22, n. 1, p. 745, doi. 10.1007/s11356-014-3566-4

By:

Toropova, Alla;
Toropov, Andrey;
Benfenati, Emilio;
Korenstein, Rafi;
Leszczynska, Danuta;
Leszczynski, Jerzy

Publication type:

Article

Screening of endocrine-disrupting phenols, herbicides, steroid estrogens, and estrogenicity in drinking water from the waterworks of 35 Italian cities and from PET-bottled mineral water.

Published in:

Environmental Science & Pollution Research, 2013, v. 20, n. 3, p. 1649, doi. 10.1007/s11356-012-1075-x

By:

Maggioni, Silvia;
Balaguer, Patrick;
Chiozzotto, Claudia;
Benfenati, Emilio

Publication type:

Article

Value and limitation of structure-based profilers to characterize developmental and reproductive toxicity potential.

Published in:

Archives of Toxicology, 2020, v. 94, n. 3, p. 939, doi. 10.1007/s00204-020-02671-z

By:

Manganelli, Serena;
Schilter, Benoît;
Scholz, Gabriele;
Benfenati, Emilio;
Lo Piparo, Elena

Publication type:

Article

Quantitative structure–activity relationships of chemical bioactivity toward proteins associated with molecular initiating events of organ-specific toxicity.

Published in:

Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00917-x

By:

Gadaleta, Domenico;
Garcia de Lomana, Marina;
Serrano-Candelas, Eva;
Ortega-Vallbona, Rita;
Gozalbes, Rafael;
Roncaglioni, Alessandra;
Benfenati, Emilio

Publication type:

Article

The Index of Ideality of Correlation: QSAR Model of Acute Toxicity for Zebrafish (Danio rerio) Embryo.

Published in:

International Journal of Environmental Research, 2019, v. 13, n. 2, p. 387, doi. 10.1007/s41742-019-00183-y

By:

Toropov, Andrey Andreevich;
Toropova, Alla Petrovna;
Benfenati, Emilio

Publication type:

Article

Urinary excretion of platelet activating factor in patients with immune-mediated glomerulonephritis.

Published in:

Kidney International, 1993, v. 43, n. 2, p. 426, doi. 10.1038/ki.1993.62

By:

Noris, Marina;
Benigni, Ariela;
Boccardo, Paola;
Gotti, Eliana;
Benfenati, Emilio;
Aiello, Sistiana;
Todeschini, Marta;
Remuzzi, Giuseppe

Publication type:

Article

Synthesis, biological evaluation, and docking studies of PAR2-AP-derived pseudopeptides as inhibitors of kallikrein 5 and 6.

Published in:

Biological Chemistry, 2015, v. 396, n. 1, p. 45, doi. 10.1515/hsz-2014-0190

By:

Severino, Beatrice;
Fiorino, Ferdinando;
Corvino, Angela;
Caliendo, Giuseppe;
Santagada, Vincenzo;
Assis, Diego Magno;
Oliveira, Juliana R.;
Juliano, Luiz;
Manganelli, Serena;
Benfenati, Emilio;
Frecentese, Francesco;
Perissutti, Elisa;
Juliano, Maria Aparecida

Publication type:

Article

In Silico Simulation of Daphnia magna Immobilization Exposed to Mixtures of TiO 2 Nanoparticles with Inorganic Compounds.

Published in:

Journal of Composites Science, 2025, v. 9, n. 1, p. 16, doi. 10.3390/jcs9010016

By:

Toropova, Alla P.;
Toropov, Andrey A.;
Roncaglioni, Alessandra;
Benfenati, Emilio

Publication type:

Article

CORAL: Model of Ecological Impact of Heavy Metals on Soils via the Study of Modification of Concentration of Biomolecules in Earthworms (Eisenia fetida).

Published in:

Archives of Environmental Contamination & Toxicology, 2023, v. 84, n. 4, p. 504, doi. 10.1007/s00244-023-01001-5

By:

Toropova, Alla P.;
Toropov, Andrey A.;
Roncaglioni, Alessandra;
Benfenati, Emilio;
Leszczynska, Danuta;
Leszczynski, Jerzy

Publication type:

Article

Using the Coefficient of Conformism of a Correlative Prediction in Simulation of Cardiotoxicity.

Published in:

Toxics, 2025, v. 13, n. 4, p. 309, doi. 10.3390/toxics13040309

By:

Toropova, Alla P.;
Toropov, Andrey A.;
Roncaglioni, Alessandra;
Benfenati, Emilio

Publication type:

Article

Semi-Correlations for the Simulation of Dermal Toxicity.

Published in:

Toxics, 2025, v. 13, n. 4, p. 235, doi. 10.3390/toxics13040235

By:

Toropov, Andrey A.;
Toropova, Alla P.;
Roncaglioni, Alessandra;
Benfenati, Emilio

Publication type:

Article

Computational Tools to Facilitate Early Warning of New Emerging Risk Chemicals.

Published in:

Toxics, 2024, v. 12, n. 10, p. 736, doi. 10.3390/toxics12100736

By:

Tariq, Farina;
Ahrens, Lutz;
Alygizakis, Nikiforos A.;
Audouze, Karine;
Benfenati, Emilio;
Carvalho, Pedro N.;
Chelcea, Ioana;
Karakitsios, Spyros;
Karakoltzidis, Achilleas;
Kumar, Vikas;
Mora Lagares, Liadys;
Sarigiannis, Dimosthenis;
Selvestrel, Gianluca;
Taboureau, Olivier;
Vorkamp, Katrin;
Andersson, Patrik L.

Publication type:

Article

Prediction of Endocrine-Disrupting Chemicals Related to Estrogen, Androgen, and Thyroid Hormone (EAT) Modalities Using Transcriptomics Data and Machine Learning.

Published in:

Toxics, 2024, v. 12, n. 8, p. 541, doi. 10.3390/toxics12080541

By:

Ollitrault, Guillaume;
Marzo, Marco;
Roncaglioni, Alessandra;
Benfenati, Emilio;
Mombelli, Enrico;
Taboureau, Olivier

Publication type:

Article

Models for the No-Observed-Effect Concentration (NOEC) and Maximal Half-Effective Concentration (EC50).

Published in:

Toxics, 2024, v. 12, n. 6, p. 425, doi. 10.3390/toxics12060425

By:

Iovine, Nadia;
Toropova, Alla P.;
Toropov, Andrey A.;
Roncaglioni, Alessandra;
Benfenati, Emilio

Publication type:

Article

Semi-Correlations for Building Up a Simulation of Eye Irritation.

Published in:

Toxics, 2023, v. 11, n. 12, p. 993, doi. 10.3390/toxics11120993

By:

Toropov, Andrey A.;
Toropova, Alla P.;
Roncaglioni, Alessandra;
Benfenati, Emilio

Publication type:

Article

Exploring Dimensionality Reduction Techniques for Deep Learning Driven QSAR Models of Mutagenicity.

Published in:

Toxics, 2023, v. 11, n. 7, p. 572, doi. 10.3390/toxics11070572

By:

Kalian, Alexander D.;
Benfenati, Emilio;
Osborne, Olivia J.;
Gott, David;
Potter, Claire;
Dorne, Jean-Lou C. M.;
Guo, Miao;
Hogstrand, Christer

Publication type:

Article

The System of Self-Consistent Models: QSAR Analysis of Drug-Induced Liver Toxicity.

Published in:

Toxics, 2023, v. 11, n. 5, p. 419, doi. 10.3390/toxics11050419

By:

Toropova, Alla P.;
Toropov, Andrey A.;
Roncaglioni, Alessandra;
Benfenati, Emilio

Publication type:

Article

CORAL Models for Drug-Induced Nephrotoxicity.

Published in:

Toxics, 2023, v. 11, n. 4, p. 293, doi. 10.3390/toxics11040293

By:

Toropov, Andrey A.;
Barnes, Devon A.;
Toropova, Alla P.;
Roncaglioni, Alessandra;
Irvine, Alasdair R.;
Masereeuw, Rosalinde;
Benfenati, Emilio

Publication type:

Article

DATABASE MINING WITH ADAPTIVE FUZZY PARTITION: APPLICATION TO THE PREDICTION OF PESTICIDE TOXICITY ON RATS.

Published in:

Environmental Toxicology & Chemistry, 2003, v. 22, n. 5, p. 983, doi. 10.1002/etc.5620220505

By:

Pintore, Marco;
Piclin, Nadège;
Benfenati, Emilio;
Gini, Giuseppina;
Chrétien, Jacques R.

Publication type:

Article

Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study.

Published in:

International Journal of Molecular Sciences, 2024, v. 25, n. 20, p. 11154, doi. 10.3390/ijms252011154

By:

Ortega-Vallbona, Rita;
Palomino-Schätzlein, Martina;
Tolosa, Laia;
Benfenati, Emilio;
Ecker, Gerhard F.;
Gozalbes, Rafael;
Serrano-Candelas, Eva

Publication type:

Article

The VEGA Tool to Check the Applicability Domain Gives Greater Confidence in the Prediction of In Silico Models.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 12, p. 9894, doi. 10.3390/ijms24129894

By:

Danieli, Alberto;
Colombo, Erika;
Raitano, Giuseppa;
Lombardo, Anna;
Roncaglioni, Alessandra;
Manganaro, Alberto;
Sommovigo, Alessio;
Carnesecchi, Edoardo;
Dorne, Jean-Lou C. M.;
Benfenati, Emilio

Publication type:

Article

Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 12, p. 6615, doi. 10.3390/ijms23126615

By:

Selvestrel, Gianluca;
Lavado, Giovanna J.;
Toropova, Alla P.;
Toropov, Andrey A.;
Gadaleta, Domenico;
Marzo, Marco;
Baderna, Diego;
Benfenati, Emilio

Publication type:

Article

Prediction of the Neurotoxic Potential of Chemicals Based on Modelling of Molecular Initiating Events Upstream of the Adverse Outcome Pathways of (Developmental) Neurotoxicity.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 6, p. 3053, doi. 10.3390/ijms23063053

By:

Gadaleta, Domenico;
Spînu, Nicoleta;
Roncaglioni, Alessandra;
Cronin, Mark T. D.;
Benfenati, Emilio

Publication type:

Article

Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies.

Published in:

International Journal of Molecular Sciences, 2020, v. 21, n. 11, p. 4058, doi. 10.3390/ijms21114058

By:

Mora Lagares, Liadys;
Minovski, Nikola;
Caballero Alfonso, Ana Yisel;
Benfenati, Emilio;
Wellens, Sara;
Culot, Maxime;
Gosselet, Fabien;
Novič, Marjana

Publication type:

Article

Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions.

Published in:

International Journal of Molecular Sciences, 2009, v. 10, n. 7, p. 3106, doi. 10.3390/ijms10073106

By:

Toropov, Andrey A.;
Toropova, Alla P.;
Benfenati, Emilio

Publication type:

Article

Evaluating the applicability domain in the case of classification predictive models for carcinogenicity based on the counter propagation artificial neural network.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 12, p. 1147, doi. 10.1007/s10822-011-9499-9

By:

Fjodorova, Natalja;
Novič, Marjana;
Roncaglioni, Alessandra;
Benfenati, Emilio

Publication type:

Article

ANVAS: Artificial Neural Variables Adaptation System for descriptor selection.

Published in:

Journal of Computer-Aided Molecular Design, 2003, v. 17, n. 5/6, p. 335, doi. 10.1023/A:1026132402754

By:

Mazzatorta, Paolo;
Vračko, Marjan;
Benfenati, Emilio

Publication type:

Article

QSPR as a random event: solubility of fullerenes C[60] and C[70].

Published in:

Fullerenes, Nanotubes & Carbon Nanostructures, 2019, v. 27, n. 10, p. 816, doi. 10.1080/1536383X.2019.1649659

By:

Toropova, Alla P.;
Toropov, Andrey A.;
Benfenati, Emilio

Publication type:

Article

Development of an Enzyme-Linked Immunosorbent Assay (ELISA) for the Herbicide Propanil.

Published in:

International Journal of Environmental Analytical Chemistry, 2002, v. 82, n. 11/12, p. 865, doi. 10.1080/0306731000102329

By:

Krikunova, Vitalija;
HegedŰs, GyÖngyvÉr;
My Le, Hong;
Jouravleva, Loudmila;
Eremin, Sergei;
Natangelo, Marco;
Benfenati, Emilio;
SzÉkÁcs, AndrÁs

Publication type:

Article

Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties.

Published in:

Nanotoxicology, 2018, v. 12, n. 10, p. 1113, doi. 10.1080/17435390.2018.1478999

By:

Golbamaki, Azadi;
Golbamaki, Nazanin;
Sizochenko, Natalia;
Rasulev, Bakhtiyor;
Leszczynski, Jerzy;
Benfenati, Emilio

Publication type:

Article

Identification of structural alerts for liver and kidney toxicity using repeated dose toxicity data.

Published in:

Chemistry Central Journal, 2015, v. 9, p. 1, doi. 10.1186/s13065-015-0139-7

By:

Pizzo, Fabiola;
Gadaleta, Domenico;
Lombardo, Anna;
Nicolotti, Orazio;
Benfenati, Emilio

Publication type:

Article

Use and perceived benefits and barriers of QSAR models for REACH: findings from a questionnaire to stakeholders.

Published in:

Chemistry Central Journal, 2012, v. 6, n. 1, p. 1, doi. 10.1186/1752-153X-6-159

By:

Mays, Claire;
Benfenati, Emilio;
Pardoe, Simon

Publication type:

Article

CAESAR models for developmental toxicity.

Published in:

Chemistry Central Journal, 2010, v. 4, p. 1

By:

Cassano, Antonio;
Manganaro, Alberto;
Martin, Todd;
Young, Douglas;
Piclin, Nadège;
Pintore, Marco;
Bigoni, Davide;
Benfenati, Emilio

Publication type:

Article

New public QSAR model for carcinogenicity.

Published in:

Chemistry Central Journal, 2010, v. 4, p. 1

By:

Fjodorova, Natalja;
Vracko, Marjan;
Novic, Marjana;
Roncaglioni, Alessandra;
Benfenati, Emilio

Publication type:

Article

Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish.

Published in:

Chemistry Central Journal, 2010, v. 4, p. 1, doi. 10.1186/1752-153X-4-S1-S1

By:

Lombardo, Anna;
Roncaglioni, Alessandra;
Boriani, Elena;
Milan, Chiara;
Benfenati, Emilio

Publication type:

Article

The CAESAR project for in silico models for the REACH legislation.

Published in:

Chemistry Central Journal, 2010, v. 4, p. 1, doi. 10.1186/1752-153X-4-S1-I1

By:

Benfenati, Emilio

Publication type:

Article

QSAR Development for Plasma Protein Binding: Influence of the Ionization State.

Published in:

Pharmaceutical Research, 2019, v. 36, n. 2, p. 1, doi. 10.1007/s11095-018-2561-8

By:

Toma, Cosimo;
Gadaleta, Domenico;
Roncaglioni, Alessandra;
Toropov, Andrey;
Toropova, Alla;
Marzo, Marco;
Benfenati, Emilio

Publication type:

Article

Monte Carlo Simulation of Aromatic Molecule Adsorption on Multi-Walled Carbon Nanotube Surfaces Using Coefficient of Conformism of a Correlative Prediction (CCCP).

Published in:

C, 2025, v. 11, n. 1, p. 7, doi. 10.3390/c11010007

By:

Toropova, Alla P.;
Toropov, Andrey A.;
Roncaglioni, Alessandra;
Benfenati, Emilio

Publication type:

Article