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List of works by Emilio Benfenati

"Ideal correlations" for the predictive toxicity to Tetrahymena pyriformis

scientific article published on 27 July 2020

(Eco)toxicological maps: A new risk assessment method integrating traditional and in silico tools and its application in the Ledra River (Italy)

article

(Q)SAR tools for priority setting: A case study with printed paper and board food contact material substances

scientific article published on 2 February 2017

21st Century Approaches for Evaluating Exposures, Biological Activity, and Risks of Complex Substances: Workshop highlights

scientific article published on 11 January 2020

3D-QSAR and molecular mechanics study for the differences in the azole activity against yeastlike and filamentous fungi and their relation to P450DM inhibition. 1. 3-substituted-4(3H)-quinazolinones

scientific article

A European perspective on alternatives to animal testing for environmental hazard identification and risk assessment

scientific article

A New Structure-Activity Relationship (SAR) Model for Predicting Drug-Induced Liver Injury, Based on Statistical and Expert-Based Structural Alerts

scientific article (publication date: 2016)

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

scientific article published on 01 May 2004

A combination of 3D-QSAR, docking, local-binding energy (LBE) and GRID study of the species differences in the carcinogenicity of benzene derivatives chemicals

scientific article published on 10 April 2008

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

scientific article published on 21 May 2013

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

scientific article published in April 2008

A generalizable definition of chemical similarity for read-across

scientific article (publication date: December 2014)

A k-NN algorithm for predicting the oral sub-chronic toxicity in the rat.

scientific article published on 10 July 2014

A knowledge-based expert rule system for predicting mutagenicity (Ames test) of aromatic amines and azo compounds

scientific article published on 16 September 2016

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

scientific article published on 26 October 2008

A new in silico classification model for ready biodegradability, based on molecular fragments

scientific article

A new integrated in silico strategy for the assessment and prioritization of persistence of chemicals under REACH.

scientific article

A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications

scientific article published on 10 December 2018

ANVAS: artificial neural variables adaptation system for descriptor selection

scientific article published in May 2003

Acute phytotoxicity of seven metals alone and in mixture: Are Italian soil threshold concentrations suitable for plant protection?

scientific article published on 2 April 2015

Additive SMILES-based carcinogenicity models: Probabilistic principles in the search for robust predictions

scientific article published in June 2009

Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain

scientific article published on 23 March 2008

Air quality in the Olona Valley and in vitro human health effects.

scientific article published on 7 December 2016

Alternative (non-animal) methods for cosmetics testing: current status and future prospects-2010.

scientific article

An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes

scientific article published on 13 November 2013

An automated group contribution method in predicting aquatic toxicity: the diatomic fragment approach

scientific article published in April 2005

Androgenic and antiandrogenic activities in water and sediment samples from the river Lambro, Italy, detected by yeast androgen screen and chemical analyses

scientific article published on 17 January 2007

Application of ERICA index to evaluation of soil ecosystem health according to sustainability threshold for chemical impact

scientific article

Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata

scientific article published on 08 June 2017

Assessing the environmental risks associated with contaminated sites: Definition of an Ecotoxicological Classification index for landfill areas (ECRIS).

scientific article published on 27 April 2010

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

scientific article

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

scientific article published on 09 May 2020

Binary classification models for endocrine disrupter effects mediated through the estrogen receptor

scientific article

Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method

article

CAESAR models for developmental toxicity ⬇️

scientific article published on July 29, 2010

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

scientific article published in July 2016

CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs

scientific article published on 01 September 2012

CORAL: Building up QSAR models for the chromosome aberration test

scientific article published on 09 May 2018

CORAL: Predictive models for cytotoxicity of functionalized nanozeolites based on quasi-SMILES

scientific article published on 27 June 2018

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

scientific article published on 27 February 2012

CORAL: QSPR model of water solubility based on local and global SMILES attributes

scientific article published on 23 August 2012

CORAL: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical

scientific article

CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives

scientific article published on 27 March 2010

CORAL: model for no observed adverse effect level (NOAEL).

scientific article published on 8 April 2015

CORAL: prediction of binding affinity and efficacy of thyroid hormone receptor ligands

scientific article published on 10 July 2015

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

scientific article published in January 2012

Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents

scientific article published on 01 September 2012

ChemInform Abstract: The Importance of Scaling in Data Mining for Toxicity Prediction

article

Chemical analysis, distributed modelling and risk indices. Three fundamental pillars in Risk Assessment.

scientific article published on 13 June 2002

Chemical characterization and ecotoxicity of three soil foaming agents used in mechanized tunneling

scientific article published on 18 April 2015

Chemical-based risk assessment and in vitro models of human health effects induced by organic pollutants in soils from the Olona valley ⬇️

scientific article published on July 13, 2013

Chemometric modeling of Daphnia magna toxicity of agrochemicals

scientific article published on 25 February 2019

Chemometric modeling to predict air half-life of persistent organic pollutants (POPs)

scientific article published on 19 August 2019

Classification of potential endocrine disrupters on the basis of molecular structure using a nonlinear modeling method

scientific article published in March 2004

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

scientific article published on 07 February 2020

Combining Classifiers of Pesticides Toxicity through a Neuro-fuzzy Approach

article

Combining unsupervised and supervised artificial neural networks to predict aquatic toxicity

scientific article published on 01 November 2004

Comparative quantitative structure-activity-activity relationships for toxicity to Tetrahymena pyriformis and Pimephales promelas

scientific article published on 01 March 2007

Comparing in vivo data and in silico predictions for acute effects assessment of biocidal active substances and metabolites for aquatic organisms

scientific article published on 18 September 2020

Comparing in vivo, in vitro and in silico methods and integrated strategies for chemical assessment: problems and prospects.

scientific article published in May 2010

Comparison and Possible Use ofIn SilicoTools for Carcinogenicity Within REACH Legislation ⬇️

scientific article published on October 1, 2011

Comparison between bioconcentration factor (BCF) data provided by industry to the European Chemicals Agency (ECHA) and data derived from QSAR models

scientific article

Comparison of In Silico Models for Prediction of Mutagenicity ⬇️

scientific article published on January 1, 2013

Comparison of genistein metabolism in rats and humans using liver microsomes and hepatocytes

scientific article published on 30 October 2007

Comparison of in silico tools for evaluating rat oral acute toxicity

scientific article published on 8 January 2015

Compilation of Data and Modelling of Nanoparticle Interactions and Toxicity in the NanoPUZZLES Project

scientific article

Computational Tools to Facilitate Early Warning of New Emerging Risk Chemicals

scientific article published on 12 October 2024

Computational predictive programs (expert systems) in toxicology

scientific article published on May 1997

Concentrations of PCDD/PCDF in soil close to a secondary aluminum smelter ⬇️

scientific article published on October 20, 2011

Consensus QSAR modeling of toxicity of pharmaceuticals to different aquatic organisms: Ranking and prioritization of the DrugBank database compounds

article

Correction to: A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications

scholarly article published in Journal of Cheminformatics

Correction: Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms

Correlation weighting of valence shells in QSAR analysis of toxicity

scientific article

Corrigendum to "QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors" [Chemosphere 229 (2019) 8-17]

scientific article published on 20 July 2019

Corrigendum to "The application of new HARD-descriptor available from the CORAL software to building up NOAEL models" [Food Chem. Toxicol. 112 (2018) 544-550]

scientific article published on 07 April 2019

Could deep learning in neural networks improve the QSAR models?

scientific article published on 28 August 2019

Criteria and Application on the Use of Nontesting Methods within a Weight of Evidence Strategy

scientific article published on 01 January 2018

Database mining with adaptive fuzzy partition: Application to the prediction of pesticide toxicity on rats ⬇️

scientific article published on May 1, 2003

Databases for pesticide ecotoxicity

Definition and detection of outliers in chemical space

scientific article

Description of the electronic structure of organic chemicals using semiempirical and ab initio methods for development of toxicological QSARs

scientific article published in January 2005

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

article

Directions in QSAR modeling for regulatory uses in OECD member countries, EU and in Russia.

scientific article published on April 2008

Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data

scientific article

ERICA: A multiparametric toxicological risk index for the assessment of environmental healthiness

scientific article published on 9 June 2010

Ecosystem ecology: Models for acute toxicity of pesticides towards Daphnia magna

scientific article published on 25 July 2020

Ecotoxicity prediction by adaptive fuzzy partitioning: comparing descriptors computed on 2D and 3D structures

scientific article published in April 2006

Ecotoxicological QSAR modeling of endocrine disruptor chemicals

scientific article published on 21 February 2019

Ecotoxicological QSAR modeling of organic compounds against fish: Application of fragment based descriptors in feature analysis

scientific article published on 17 May 2019

Ecotoxicological QSAR modeling of the acute toxicity of organic compounds to the freshwater crustacean Thamnocephalus platyurus

Ecotoxicological effects of atmospheric particulate produced by braking systems on aquatic and edaphic organisms

scientific article published on 18 February 2020

Endocrine modulation, inhibition of ovarian development and hepatic alterations in rainbow trout exposed to polluted river water

scientific article published on December 2010

Ensemble-Based Modeling of Chemical Compounds with Antimalarial Activity

scientific article published on 01 January 2019

Estrogenicity profile and estrogenic compounds determined in river sediments by chemical analysis, ELISA and yeast assays

scientific article

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

scientific article published on December 3, 2011

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

scientific article published on 21 January 2015

Evaluation of QSAR models for predicting the partition coefficient (log P) of chemicals under the REACH regulation.

scientific article

Evaluation of QSAR models for the prediction of ames genotoxicity: a retrospective exercise on the chemical substances registered under the EU REACH regulation

scientific article published in January 2014

Exploring QSAR modeling of toxicity of chemicals on earthworm

scientific article published on 17 December 2019

Exposure to PFOA and PFOS and fetal growth: a critical merging of toxicological and epidemiological data

scientific article

First report on a classification-based QSAR model for chemical toxicity to earthworm

scientific article published on 10 November 2019

First report on chemometric modeling of hydrolysis half-lives of organic chemicals

scientific article published on 26 August 2020

Food contamination control in European new Member States and associated candidate countries: data collected within the SAFEFOODNET project

scientific article

Fragment Prioritization on a Large Mutagenicity Dataset

scientific article published on 29 December 2016

Genistein and dicarboximide fungicides in infant formulae from the EU market ⬇️

scientific article published on August 4, 2012

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

article

Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms

scientific article

Guidance on harmonised methodologies for human health, animal health and ecological risk assessment of combined exposure to multiple chemicals

scientific article published on 25 March 2019

Guidance on the use of the weight of evidence approach in scientific assessments

scientific article published in August 2017

Harmonised pesticide risk trend indicator for food (HAPERITIF): The methodological approach.

scientific article published in December 2006

Hierarchical Rules for Read-Across and In Silico Models of Mutagenicity

scientific article published on 24 September 2015

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

scientific article published on 05 June 2020

Hybrid systems

Hybrid toxicology expert system: architecture and implementation of a multi-domain hybrid expert system for toxicology

Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization

scientific article published on 24 May 2019

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

scientific article published on 5 November 2015

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

scientific article

Identification of toxifying and detoxifying moieties for mutagenicity prediction by priority assessment

scientific article published on June 28, 2011

Immunofluorescence detection and localization of B[a]P and TCDD in earthworm tissues

scientific article published on 10 January 2014

Impact of REACH legislation on the production and importation of CMR (carcinogen, mutagen and reproductive) and explosive chemicals in Italy from 2011 to 2015

scientific article published on 28 November 2018

Improvement of quantitative structure-activity relationship (QSAR) tools for predicting Ames mutagenicity: outcomes of the Ames/QSAR International Challenge Project

scientific article published on 01 March 2019

In Silico Methods for Carcinogenicity Assessment

scientific article

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

scientific article published in January 2016

In Silico Models for Repeated-Dose Toxicity (RDT): Prediction of the No Observed Adverse Effect Level (NOAEL) and Lowest Observed Adverse Effect Level (LOAEL) for Drugs

scientific article published in January 2016

In Silico Prediction of Chemically Induced Mutagenicity: How to Use QSAR Models and Interpret Their Results

scientific article published on 01 January 2016

In silico methods to predict drug toxicity

scientific article

In silico model for mutagenicity (Ames test), taking into account metabolism

scientific article published on 01 March 2019

In silico models for predicting ready biodegradability under REACH: A comparative study

scientific article published in October 2013

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

scientific article published on 15 March 2016

In silico-aided prediction of biological properties of chemicals: oestrogen receptor-mediated effects

scientific article published on 08 October 2007

InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance.

scientific article published on 06 January 2010

Individual breast milk consumption and exposure to PCBs and PCDD/Fs in Hungarian infants: a time-course analysis of the first three months of lactation

scientific article published on 26 February 2013

Integrated in silico models for the prediction of No-Observed-(Adverse)-Effect-Levels and Lowest-Observed-(Adverse)-Effect-Levels in rats for sub-chronic repeated dose toxicity

scientific article published on 15 July 2020

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

scientific article

Integrated strategy for mutagenicity prediction applied to food contact chemicals

scientific article

Integrating QSAR and read-across for environmental assessment

scientific article published on July 2015

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

scientific article published on 17 May 2020

Integrating computational methods to predict mutagenicity of aromatic azo compounds

scientific article published on 13 October 2017

Integrating in silico models and read-across methods for predicting toxicity of chemicals: A step-wise strategy

scientific article published on 01 August 2019

Integrating in silico models to enhance predictivity for developmental toxicity

scientific article

Integration of QSAR models for bioconcentration suitable for REACH.

scientific article published on 24 April 2013

Internationalization of read-across as a validated new approach method (NAM) for regulatory toxicology

scientific article published on 30 April 2020

Investigating combined toxicity of binary mixtures in bees: Meta-analysis of laboratory tests, modelling, mechanistic basis and implications for risk assessment

scientific article published on 01 November 2019

Investigating landfill leachate toxicity in vitro: A review of cell models and endpoints

scientific article published on 16 November 2018

Meta-analysis of toxicity and teratogenicity of 133 chemicals from zebrafish developmental toxicity studies

scientific article published on 22 June 2013

Methodology of aiQSAR: a group-specific approach to QSAR modelling

Mixing a Symbolic and a Subsymbolic Expert to Improve Carcinogenicity Prediction of Aromatic Compounds

Modeling toxicity by using supervised kohonen neural networks

scientific article published in March 2003

Mutagenicity, Anticancer activity, and Blood brain barrier: Similarity and dissimilarity of molecular alerts.

scientific article published on 27 December 2017

Nano-QSAR Model for Predicting Cell Viability of Human Embryonic Kidney Cells

scientific article published in January 2017

Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions

scientific article published on 6 October 2015

New QSAR models to predict chromosome damaging potential based on the in vivo micronucleus test

scientific article published on 29 April 2020

New Quantitative Structure-Activity Relationship Models Improve Predictability of Ames Mutagenicity for Aromatic Azo Compounds

scientific article published on 13 July 2016

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

scientific article

New in silico models to predict in vitro micronucleus induction as marker of genotoxicity

scientific article published on 08 November 2019

New public QSAR model for carcinogenicity ⬇️

scientific article published on July 29, 2010

Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

scientific article

Novel chemical hazard characterisation approaches

scientific article published in June 2016

OCWLGI descriptors: theory and praxis

scientific article published on June 2013

Odor threshold prediction by means of the Monte Carlo method

scientific article published on 06 August 2016

Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO2 nanoparticles

scientific article published in August 2014

Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems

article by Alla P. Toropova et al published 20 June 2013 in Journal of Mathematical Chemistry

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

scientific article

Optimisation of correlation weights of SMILES invariants for modelling oral quail toxicity

scientific article published on 15 December 2006

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

scientific article

PCDD/Fs and PCBs in ambient air in a highly industrialized city in Northern Italy ⬇️

scientific article published on November 9, 2012

PCDD/Fs in ambient air in north-east Italy: the role of a MSWI inside an industrial area

scientific article

Performance of in silico models for mutagenicity prediction of food contact materials

scientific article published on 20 March 2018

Perspectives from the NanoSafety Modelling Cluster on the validation criteria for (Q)SAR models used in nanotechnology

scientific article published on 21 September 2017

Pesticides, cosmetics, drugs: identical and opposite influences of various molecular features as measures of endpoints similarity and dissimilarity

scientific article published on 23 April 2020

Physiologically based pharmacokinetic modeling of perfluoroalkyl substances in the human body

Phytotoxicity of wear debris from traditional and innovative brake pads

scientific article published on 04 December 2018

Polychlorinated dibenzo-p-dioxins and dibenzofurans in River Po sediments

scientific article published on November 2002

Polychlorinated dibenzo-p-dioxins and dibenzofurans in the air of Seveso, Italy, 26 years after the explosion

scientific article published in April 2003

Predicting acute contact toxicity of organic binary mixtures in honey bees (A. mellifera) through innovative QSAR models

scientific article published on 19 November 2019

Predicting logP of pesticides using different software

scientific article published in December 2003

Predicting persistence in the sediment compartment with a new automatic software based on the k-Nearest Neighbor (k-NN) algorithm

scientific article published on 27 October 2015

Predicting toxicity through computers: a changing world

scientific article published on 18 December 2007

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

scientific article published on 01 January 2018

Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach

scientific article published on 12 November 2020

Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES

scientific article published on 22 May 2018

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

scientific article published on 02 November 2020

Predictive carcinogenicity: a model for aromatic compounds, with nitrogen-containing substituents, based on molecular descriptors using an artificial neural network

scientific article published in November 1999

Predictive models for aquatic toxicity of aldehydes designed for various model chemistries

scientific article published on 01 May 2004

Predictive models for carcinogenicity and mutagenicity: frameworks, state-of-the-art, and perspectives

scientific article published on April 2009

Preliminary analysis of toxicity of benzoxazinones and their metabolites for folsomia Candida

scientific article

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

scientific article published on 27 December 2018

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

scientific article published on 26 July 2018

QSAR Models for Human Carcinogenicity: An Assessment Based on Oral and Inhalation Slope Factors

scientific article published on 29 December 2020

QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells

scientific article published on 6 April 2013

QSAR in ecotoxicity: an overview of modern classification techniques

scientific article

QSAR model as a random event: A case of rat toxicity.

scientific article published on 7 February 2015

QSAR model for pesticides toxicity to Rainbow Trout based on "ideal correlations"

scientific article published on 09 August 2020

QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO₂ nanoparticles

scientific article published on 3 October 2015

QSAR model for predicting pesticide aquatic toxicity

scientific article published in November 2005

QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects

scientific article published in October 2010

QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors

scientific article published on 29 April 2019

QSAR modelling for mutagenic potency of heteroaromatic amines by optimal SMILES-based descriptors

scientific article published in March 2009

QSAR modelling of carcinogenicity by balance of correlations

scientific article published on 4 February 2009

QSAR models for Daphnia magna toxicity prediction of benzoxazinone allelochemicals and their transformation products

scientific article published in February 2006

QSAR models for Daphnia toxicity of pesticides based on combinations of topological parameters of molecular structures

scientific article published on 27 December 2005

QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea.

scientific article published on 10 February 2013

QSAR models for predicting acute toxicity of pesticides in rainbow trout using the CORAL software and EFSA's OpenFoodTox database.

scientific article published on 23 May 2017

QSAR models for toxicity of organic substances to Daphnia magna built up by using the CORAL freeware

scientific article

QSAR models of quail dietary toxicity based on the graph of atomic orbitals

scientific article published on 25 January 2006

QSAR trout toxicity models on aromatic pesticides

scientific article published in November 2008

QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors

scientific article published on 19 May 2009

QSARpy: A new flexible algorithm to generate QSAR models based on dissimilarities. The log Kow case study

scientific article published on 14 May 2018

QSPR analysis of threshold of odor for the large number of heterogenic chemicals

scientific article published on 5 December 2017

QSPR modeling bioconcentration factor (BCF) by balance of correlations

scientific article published on 31 January 2009

QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors

scientific article published in November 2009

QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations

scientific article published on 6 January 2010

QSPR/QSAR Analyses by Means of the CORAL Software

Quantitative consensus of bioaccumulation models for integrated testing strategies

scientific article

REACH and in silico methods: an attractive opportunity for medicinal chemists

scientific article

Regulatory Perspectives in the Use and Validation of QSAR. A Case Study: DEMETRA Model forDaphniaToxicity

article

Regulatory assessment of chemicals within OECD member countries, EU and in Russia.

scientific article published on January 2008

Results of DEMETRA models

Review and priority setting for substances that are listed without a specific migration limit in Table 1 of Annex 1 of Regulation 10/2011 on plastic materials and articles intended to come into contact with food

scientific article published on 10 June 2020

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

scientific article published on 30 August 2019

SAR for gastro-intestinal absorption and blood-brain barrier permeation of pesticides

scientific article published on 16 May 2018

SMILES as an alternative to the graph in QSAR modelling of bee toxicity

scientific article published on 5 January 2007

SMILES in QSPR/QSAR Modeling: results and perspectives

scientific article published in August 2007

SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes

scientific article published on 01 December 2011

SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations

scientific article published in January 2010

SMILES-based optimal descriptors: QSAR modeling of carcinogenicity by balance of correlations with ideal slopes

scientific article published on 13 May 2010

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 ⬇️

scientific article published on July 21, 2012

Sharing dose response data and analysis across the SEURAT-1 cluster

Simplified Molecular Input‐Line Entry System and International Chemical Identifier in the QSAR Analysis of Styrylquinoline Derivatives as HIV‐1 Integrase Inhibitors ⬇️

scientific article published on March 25, 2011

Simplified molecular input line entry system-based optimal descriptors: quantitative structure-activity relationship modeling mutagenicity of nitrated polycyclic aromatic hydrocarbons

scientific article published in May 2009

Soil quality in the Lomellina area using in vitro models and ecotoxicological assays.

scientific article

Structural features of diverse ligands influencing binding affinities to estrogen alpha and estrogen beta receptors. Part I: Molecular descriptors calculated from minimal energy conformation of isolated ligands

scientific article published in August 2007

Structural features of diverse ligands influencing binding affinities to estrogen alpha and estrogen beta receptors. Part II. Molecular descriptors calculated from conformation of the ligands in the complex resulting from previous docking study.

scientific article

Structures of endocrine-disrupting chemicals determine binding to and activation of the oestrogen receptor α (ERα) and androgen receptor (AR)

scientific article published on 29 July 2020

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

scientific article published on 01 January 2015

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

scientific article published on July 29, 2010

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

scientific article (publication date: 2013)

The acceptance of in silicomodels for REACH: Requirements, barriers, and perspectives ⬇️

scientific article published on October 7, 2011

The application of new HARD-descriptor available from the CORAL software to building up NOAEL models

scientific article

The expanding role of predictive toxicology: an update on the (Q)SAR models for mutagens and carcinogens

scientific article published on January 2007

The importance of scaling in data mining for toxicity prediction

scientific article

The proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity

scientific article published on 8 May 2008

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

scientific article published in January 2015

The use of the DEMETRA models

The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides

scientific article published on 04 February 2020

The way forward for assessing the human health safety of cosmetics in the EU - Workshop proceedings

scientific article published on 28 February 2020

Thermodynamic descriptors derived from density functional theory calculations in prediction of aquatic toxicity.

scientific article published in March 2005

Top-priority fragment QSAR approach in predicting pesticide aquatic toxicity

scientific article published on 01 November 2006

Towards a systematic use of effect biomarkers in population and occupational biomonitoring

scientific article published on 15 December 2020

Towards an Understanding of the Mode of Action of Human Aromatase Activity for Azoles through Quantum Chemical Descriptors-Based Regression and Structure Activity Relationship Modeling Analysis

scientific article published on 08 February 2020

ToxRead: a tool to assist in read across and its use to assess mutagenicity of chemicals

scientific article published on 15 December 2014

Toxicological Characterization of Waste-Related Products Using Alternative Methods: Three Case Studies

Toxicology is IN: in silico, in vitro, integrated testing strategy

scientific article published on January 2016

Tuning neural and fuzzy-neural networks for toxicity modeling

scientific article published in March 2003

UNICORE

scientific article

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

scientific article published on December 18, 2012

Use of Read-Across Tools

scientific article published on 01 January 2016

Use of the index of ideality of correlation to improve aquatic solubility model

scientific article published on 28 December 2019

Using toxicological evidence from QSAR models in practice ⬇️

scientific article published on January 1, 2013

Validation of counter propagation neural network models for predictive toxicology according to the OECD principles: a case study

scientific article published in June 2006

Validation of quantitative structure–activity relationship models to predict water-solubility of organic compounds ⬇️

scientific article published on July 13, 2013

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

scientific article published on 25 February 2020

Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique

scientific article published on 01 January 2019

Virtual screening for aryl hydrocarbon receptor binding prediction

scientific article

Volatile organic compounds produced during the aerobic biological processing of municipal solid waste in a pilot plant

scientific article published on 8 December 2004

Zebrafish AC50 modelling: (Q)SAR models to predict developmental toxicity in zebrafish embryo

scientific article published on 11 July 2020

coral Software: QSAR for Anticancer Agents

scientific article published on 04 May 2011

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