Alessandra Roncaglioni

发表

Development, validation and integration of in silico models to identify androgen active chemicals.

Emilio Benfenati, Patricia Ruiz, Alberto Manganaro, 2019, Chemosphere.

Integrating QSAR models predicting acute contact toxicity and mode of action profiling in honey bees (A. mellifera): Data curation using open source databases, performance testing and validation.

Emilio Benfenati, Alessandra Roncaglioni, Edoardo Carnesecchi, 2020, The Science of the total environment.

Global QSAR models of skin sensitisers for regulatory purposes

Marco Pintore, Nadège Piclin, Qasim Chaudhry, 2010, Chemistry Central journal.

CAESAR’s approach for alternative in silico methods for REACH

Emilio Benfenati, Anna Lombardo, Alessandra Roncaglioni, 2010 .

Automated Integration of Structural, Biological and Metabolic Similarities to Sustain Read-Across.

Emilio Benfenati, Alessandra Roncaglioni, Domenico Gadaleta, 2020, ALTEX.

Chapter 2 – Databases for pesticide ecotoxicity

Daniel Neagu, Marian Craciun, Ladan Malazizi, 2007 .

Comparison and Possible Use of In Silico Tools for Carcinogenicity Within REACH Legislation

Emilio Benfenati, Alessandra Roncaglioni, Chiara Milan, 2011, Journal of environmental science and health. Part C, Environmental carcinogenesis & ecotoxicology reviews.

Prediction of Biochemical Endpoints by the CORAL Software: Prejudices, Paradoxes, and Results.

Emilio Benfenati, Alessandra Roncaglioni, Andrey A Toropov, 2018, Methods in molecular biology.

A new hybrid system of QSAR models for predicting bioconcentration factors (BCF).

Emilio Benfenati, Alessandra Roncaglioni, Elena Boriani, 2008, Chemosphere.

QSAR Modeling of ToxCast Assays Relevant to the Molecular Initiating Events of AOPs Leading to Hepatic Steatosis

Emilio Benfenati, Enrico Mombelli, Serena Manganelli, 2018, J. Chem. Inf. Model..

Integrating QSAR, Read-Across, and Screening Tools: The VEGAHUB Platform as an Example

Emilio Benfenati, Alberto Manganaro, Alessandra Roncaglioni, 2019 .

The in silico model for mutagenicity

Giuseppina Gini, Alessandra Roncaglioni, Thomas Ferrari, 2010 .

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

Emilio Benfenati, Marjana Novic, Alessandra Roncaglioni, 2011, J. Comput. Aided Mol. Des..

Integrating in silico models to enhance predictivity for developmental toxicity.

Emilio Benfenati, Alberto Manganaro, Alessandra Roncaglioni, 2016, Toxicology.

Data quality assessment for in silico methods: A survey of approaches and needs

Helmut Segner, Judith C. Madden, Silke Gabbert, 2010 .

Integrating in silico models for the prediction of mutagenicity (Ames test) of botanical ingredients of cosmetics

Alberto Manganaro, Alessandra Roncaglioni, Masamitsu Honma, 2019, Computational Toxicology.

Variable Selection and Interpretation in Structure-Affinity Correlation Modeling of Estrogen Receptor Binders

Marjana Novic, Federico Marini, Alessandra Roncaglioni, 2005, J. Chem. Inf. Model..

SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data

Emilio Benfenati, Giovanna J. Lavado, Alessandra Roncaglioni, 2019, Journal of Cheminformatics.

New clues on carcinogenicity-related substructures derived from mining two large datasets of chemical compounds

Emilio Benfenati, Giuseppina Gini, Alberto Manganaro, 2016, Journal of environmental science and health. Part C, Environmental carcinogenesis & ecotoxicology reviews.

New public QSAR model for carcinogenicity

Emilio Benfenati, Alessandra Roncaglioni, Natalja Fjodorova, 2010, Chemistry Central journal.

Neuro-Fuzzy Knowledge Representation for Toxicity Prediction of Organic Compounds

Giuseppina C. Gini, Emilio Benfenati, Daniel Neagu, 2002, ECAI.

Validation of the models

Marco Pintore, Nadège Piclin, Emilio Benfenati, 2007 .

Development and validation of computational models for predicting oxidative stress responses using comprehensive series of drug-like compounds

Ulf Norinder, Serena Manganelli, Alessandra Roncaglioni, 2018 .

Integrated in silico strategy for PBT assessment and prioritization under REACH.

Emilio Benfenati, Anna Lombardo, Alberto Manganaro, 2016, Environmental research.

Optimizing the aquatic toxicity assessment under REACH through an integrated testing strategy (ITS).

Helmut Segner, Emilio Benfenati, Anna Lombardo, 2014, Environmental research.

Integrated testing strategy (ITS) for bioaccumulation assessment under REACH.

Helmut Segner, Ralph Kühne, Antonio Franco, 2014, Environment international.

The role of in silico tools in supporting the application of the substitution principle.

Emilio Benfenati, Alessandra Roncaglioni, Alberto Mantovani, 2015, ALTEX.

In Silico Model for Developmental Toxicity: How to Use QSAR Models and Interpret Their Results.

Emilio Benfenati, Alessandra Roncaglioni, Tara S Barton-Maclaren, 2016, Methods in molecular biology.

Coral: QSAR models for acute toxicity in fathead minnow (Pimephales promelas)

Giuseppina C. Gini, Emilio Benfenati, Andrey A. Toropov, 2012, J. Comput. Chem..

Classification of Potential Endocrine Disrupters on the Basis of Molecular Structure Using a Nonlinear Modeling Method

Emilio Benfenati, Marjana Novic, Marjan Vracko, 2004, J. Chem. Inf. Model..

Chapter 7 – Results of DEMETRA models

Marco Pintore, Nadège Piclin, Emilio Benfenati, 2007 .

Computational Toxicology and Reach

Emilio Benfenati, Anna Lombardo, Alessandra Roncaglioni, 2018 .

In silico approaches to screening dietary endocrine disruptors

Alessandra Roncaglioni, Emilio Benfenati, Rodolfo Gonella Diaza, 2011 .

The index of ideality of correlation improves the predictive potential of models of the antioxidant activity of tripeptides from frog skin (Litoria rubella)

Emilio Benfenati, Andrey A. Toropov, Alla P. Toropova, 2021, Comput. Biol. Medicine.

ehp CERAPP : Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016 .

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Ruili Huang, Scott Boyer, Xin Hu, 2020, Environmental health perspectives.

CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors

Emilio Benfenati, Andrey A. Toropov, Alla P. Toropova, 2012 .

In silico methods to predict drug toxicity.

Emilio Benfenati, Alessandra Roncaglioni, Andrey A Toropov, 2013, Current opinion in pharmacology.

A Protocol to Select High Quality Datasets of Ecotoxicity Values for Pesticides

Emilio Benfenati, Alessandra Roncaglioni, Elena Boriani, 2004, Journal of environmental science and health. Part. B, Pesticides, food contaminants, and agricultural wastes.

Identification of the structural requirements of the receptor-binding affinity of diphenolic azoles to estrogen receptors alpha and beta by three-dimensional quantitative structure-activity relationship and structure-activity relationship analysis.

Emilio Benfenati, Alessandra Roncaglioni, Mark T D Cronin, 2005, Journal of medicinal chemistry.

Regulatory perspectives in the use and validation of QSAR. A case study: DEMETRA model for Daphnia toxicity.

Emilio Benfenati, Alessandra Roncaglioni, Elena Boriani, 2008, Environmental science & technology.

In silico tools and transcriptomics analyses in the mutagenicity assessment of cosmetic ingredients: a proof-of-principle on how to add weight to the evidence.

Emilio Benfenati, Dimiter Milushev, Vera Rogiers, 2016, Mutagenesis.

Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF).

Emilio Benfenati, Anna Lombardo, Alessandra Roncaglioni, 2015, Environmental research.

Quantitative consensus of bioaccumulation models for integrated testing strategies.

Emilio Benfenati, Anna Lombardo, Robert Rallo, 2012, Environment international.

Evaluation of QSAR Models for the Prediction of Ames Genotoxicity: A Retrospective Exercise on the Chemical Substances Registered Under the EU REACH Regulation

Emilio Benfenati, Enrico Mombelli, Alessandra Roncaglioni, 2014, Journal of environmental science and health. Part C, Environmental carcinogenesis & ecotoxicology reviews.

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

Emilio Benfenati, Anna Lombardo, Alessandra Roncaglioni, 2010, Chemistry Central journal.

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016, Environmental health perspectives.

A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH.

Emilio Benfenati, Silke Gabbert, Ralph Kühne, 2013, Regulatory toxicology and pharmacology : RTP.

A comparison of DEMETRA individual QSARs with an index for evaluation of uncertainty.

Emilio Benfenati, Alessandra Roncaglioni, Antonio Chana, 2008, Chemosphere.