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List of works by Paola Gramatica

A C-glucosylated 5-methylchromone from Kenya aloe

scholarly article by Giovanna Speranza et al published January 1986 in Phytochemistry

A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology

scientific article published on 24 May 2016

A Mild Hydrogenolytic-Hydrolytic Conversion of Oximes to Carbonyl Compounds

A convenient synthesis of both the anomers of ethyl (2,3,4,6-tetra-O-benzyl-D-glucopyranosyl)acetate

A new strategy to improve the predictive ability of the local lazy regression and its application to the QSAR study of melanin-concentrating hormone receptor 1 antagonists

scientific article published on 01 April 2010

Accumulation of Persistent Organic Pollutants in Canopies of Different Forest Types: Role of Species Composition and Altitudinal-Temperature Gradient

article

Aloe revisited the structure of aloeresin A

Aloeresin c, a bitter c,o-diglucoside from cape aloe

Antiproliferative Pt(IV) complexes: synthesis, biological activity, and quantitative structure–activity relationship modeling

article

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

scientific article published on 27 December 2010

Approaches for externally validated QSAR modelling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity†

scientific article published on 01 January 2007

Are Mechanistic and Statistical QSAR Approaches Really Different? MLR Studies on 158 Cycloalkyl-Pyranones.

scientific article published on 28 June 2010

Are some “safer alternatives” hazardous as PBTs? The case study of new flame retardants

scientific article published on 17 December 2015

CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals

scientific article published on 17 March 2011

Chemometrics in QSAR

Classification and virtual screening of androgen receptor antagonists

scientific article published in May 2010

Comparison between 5,10,15,20-tetraaryl- and 5,15-diarylporphyrins as photosensitizers: synthesis, photodynamic activity, and quantitative structure-activity relationship modeling.

scientific article published on June 2006

Correlations and complementarities in data and methods through Principal Components Analysis (PCA) applied to the results of the SPIn-Eco Project

scientific article

Corrigendum: Are Mechanistic and Statistical QSAR Approaches Really Different? MLR Studies on 158 Cycloalkyl-Pyranones.

scientific article published on March 2013

Daphnia and fish toxicity of (benzo)triazoles: validated QSAR models, and interspecies quantitative activity-activity modelling.

scientific article

Development of human biotransformation QSARs and application for PBT assessment refinement

article

Evaluation and QSAR modeling on multiple endpoints of estrogen activity based on different bioassays

scientific article published on 19 September 2007

External Evaluation of QSAR Models, in Addition to Cross-Validation: Verification of Predictive Capability on Totally New Chemicals

article

Externally validated QSPR modelling of VOC tropospheric oxidation by NO3 radicals.

scientific article published in January 2008

In silico screening of estrogen-like chemicals based on different nonlinear classification models

scientific article published on 17 January 2007

Joint algal toxicity of 16 dissimilarly acting chemicals is predictable by the concept of independent action

scientific article published in March 2003

Joint algal toxicity of phenylurea herbicides is equally predictable by concentration addition and independent action

scientific article published in February 2004

Ligand Efficiency Outperforms pIC50 on Both 2D MLR and 3D CoMFA Models: A Case Study on AR Antagonists

scientific article published on 22 July 2015

Linear QSAR regression models for the prediction of bioconcentration factors by physicochemical properties and structural theoretical molecular descriptors.

scientific article published on 15 November 2006

Metabolic biotransformation half-lives in fish: QSAR modeling and consensus analysis.

scientific article

Mixture toxicity of priority pollutants at no observed effect concentrations (NOECs).

scientific article published in October 2002

Modeling ready biodegradability of fragrance materials.

scientific article published on 17 April 2015

Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors

scientific article published in September 2000

Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning

scientific article published on 11 November 2010

New QSAR Modelling Approach Based on Ranking Models by Genetic Algorithms - Variable Subset Selection (GA-VSS)

scholarly article

New syntheses of optically active vitamin E side chain by chemicoenzymatic approach

On the Development and Validation of QSAR Models ⬇️

scientific article published on January 1, 2013

On the Use of Local and Global QSPRs for the Prediction of Physico-chemical Properties of Polybrominated Diphenyl Ethers

scientific article published on 17 March 2011

Oral LD50 toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse.

scientific article published on 28 August 2010

PBT assessment and prioritization by PBT Index and consensus modeling: comparison of screening results from structural models

scientific article published on 23 January 2015

PBT assessment and prioritization of contaminants of emerging concern: Pharmaceuticals.

scientific article

Per- and polyfluoro toxicity (LC(50) inhalation) study in rat and mouse using QSAR modeling

scientific article published in March 2010

Predicting the joint algal toxicity of multi-component s-triazine mixtures at low-effect concentrations of individual toxicants

scientific article published in December 2001

Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals

article

Prediction of aromatic amines mutagenicity from theoretical molecular descriptors

scientific article

Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method

article published in 2010

Principles of QSAR models validation: internal and external

article

QSAR Modeling is not "Push a Button and Find a Correlation": A Case Study of Toxicity of (Benzo-)triazoles on Algae.

scientific article published on 19 November 2012

QSAR and Chemometric Approaches for Setting Water Quality Objectives for Dangerous Chemicals

QSAR approach for the selection of congeneric compounds with a similar toxicological mode of action

scientific article published in March 2001

QSAR approach to POPs screening for atmospheric persistence.

scientific article published on May 2001

QSAR classification models for the prediction of endocrine disrupting activity of brominated flame retardants.

scientific article published on 9 March 2011

QSAR classification models for the screening of the endocrine-disrupting activity of perfluorinated compounds.

scientific article

QSAR classification of estrogen receptor binders and pre-screening of potential pleiotropic EDCs

scientific article published in October 2010

QSAR model reproducibility and applicability: a case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles

scientific article published on 3 May 2011

QSAR modeling and prediction of the endocrine-disrupting potencies of brominated flame retardants

scientific article published in May 2010

QSAR modeling of cumulative environmental end-points for the prioritization of hazardous chemicals.

scientific article published on 11 December 2017

QSAR modeling: where have you been? Where are you going to?

scientific article (publication date: 26 June 2014)

QSAR modelling of water quality indices of alkylphenol pollutants

scientific article published in October 2007

QSAR prediction of estrogen activity for a large set of diverse chemicals under the guidance of OECD principles.

scientific article published in November 2006

QSAR prediction of the competitive interaction of emerging halogenated pollutants with human transthyretin

scientific article published on 28 May 2013

QSAR study of malonyl-CoA decarboxylase inhibitors using GA-MLR and a new strategy of consensus modeling

scientific article published in December 2008

QSAR study of selective ligands for the thyroid hormone receptor beta

scientific article published on 10 May 2007

QSAR study on the tropospheric degradation of organic compounds

article

QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS.

scientific article published on 5 March 2014

Quantitative structure-activity relationship modeling of polycyclic aromatic hydrocarbon mutagenicity by classification methods based on holistic theoretical molecular descriptors.

scientific article published on 17 April 2006

Quantitative structure-activity relationship modelling of oral acute toxicity and cytotoxic activity of fragrance materials in rodents

scientific article published in October 2009

Ranking of aquatic toxicity of esters modelled by QSAR.

scientific article published in February 2005

Ranking of phenols for abiotic oxidation in aqueous environment: a QSPR approach.

scientific article published in March 2005

Reaction of nitroolefins with raney nickel and sodium hypophosphite. A mild method for converting nitroolefins into ketones (or aldehydes)

scholarly article by Diego Monti et al published 1983 in Tetrahedron Letters

Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection ⬇️

scientific article published on July 13, 2012

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient ⬇️

scientific article published on August 12, 2011

Regio- and stereoselective hydrogenation of methyl substituted pentadien-1-ols by baker's yeast

Reply to the comment of S. Rayne on “QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles”

scientific article published on 21 May 2013

Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure

scientific article published on 01 April 2007

Screening of persistent organic pollutants by QSPR classification models: A comparative study

article

Screening of pesticides for environmental partitioning tendency

scientific article published on 01 June 2002

Screening the leaching tendency of pesticides applied in the Amu Darya Basin (Uzbekistan).

scientific article published on September 2004

Singlet oxygen reactions in aqueous solution. Physical and chemical quenching rate constants of crocin and related carotenoids

Statistical external validation and consensus modeling: a QSPR case study for Koc prediction.

scientific article published on 4 August 2006

Stereoselective total synthesis of natural phytol double bond reductions by baker's yeast

article by Paola Gramatica et al published January 1987 in Tetrahedron

Steric Control of Conductivity in Highly Conjugated Polythiophenes

Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysis

scientific article published on 19 July 2013

Structure-Activity Relationship Analysis of the Thermal Stabilities of Nitroaromatic Compounds Following Different Decomposition Mechanisms.

scientific article published on 7 February 2013

Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies

article

Synthesis, photodynamic activity, and quantitative structure-activity relationship modelling of a series of BODIPYs

scientific article published on 10 January 2017

The BEAM-project: prediction and assessment of mixture toxicities in the aquatic environment

article

The applications of machine learning algorithms in the modeling of estrogen-like chemicals

scientific article published in June 2009

The importance of molecular structures, endpoints' values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders

scientific article published on 17 November 2009

Toward an in Vitro Test for the Diagnosis of Allergy to Penicillins. Synthesis, Characterization, and Use of β-Lactam and β-Lactam Metabolite Poly-l-lysines Which Recognize Human IgE Antibodies

Validated QSAR prediction of OH tropospheric degradation of VOCs: splitting into training-test sets and consensus modeling.

scientific article

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

scientific article published in June 2006

Water quality objectives for mixtures of toxic chemicals: problems and perspectives.

scientific article published on February 2003

Weighted holistic invariant molecular descriptors. Part 2. Theory development and applications on modeling physicochemical properties of polyaromatic hydrocarbons

article

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