List of works by Roberto Todeschini

3D-modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors

scientific article (publication date: 1997)

3D-modelling and prediction by WHIM descriptors. Part 8. Toxicity and physico-chemical properties of environmental priority chemicals by 2D-TI and 3D-WHIM descriptors

scientific article

3D-modelling and prediction by WHIM descriptors. Part 9. Chromatographic relative retention time and physico-chemical properties of polychlorinated biphenyls (PCBs)

article by P Gramatica et al published May 1998 in Chemometrics and Intelligent Laboratory Systems

A 3D QSAR approach to the search for geometrical similarity in a series of nonpeptide angiotensin II receptor antagonists

scientific article published on 01 April 1994

A QSTR-Based Expert System to Predict Sweetness of Molecules

scientific article published on 25 July 2017

A chemometric approach based on a novel similarity/diversity measure for the characterisation and selection of electronic nose sensors

scientific article

A chemometric approach for evaluating the efficiency of a pilot plant for MSW combustion

article

A distance measure between models: a tool for similarity/diversity analysis of model populations

article

A new concept of higher-order similarity and the role of distance/similarity measures in local classification methods

article

A novel variable reduction method adapted from space-filling designs

scholarly article by Davide Ballabio et al published August 2014 in Chemometrics and Intelligent Laboratory Systems

A similarity-based QSAR model for predicting acute toxicity towards the fathead minnow (Pimephales promelas).

scientific article published in January 2015

A theoretical conformational study of push–pull ethylenes. Part 1. Substituted methyleneimidazolidines

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

scientific article published on 27 December 2010

Application of the Kohonen artificial neural network in the identification of proteinaceous binders in samples of panel painting using gas chromatography-mass spectrometry.

scientific article published on March 2003

Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling

scientific article published on 16 June 2012

Assessing the validity of QSARs for ready biodegradability of chemicals: an applicability domain perspective.

scientific article published in January 2014

Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models

scientific article published on 15 September 2016

CAIMAN (Classification And Influence Matrix Analysis): A new approach to the classification based on leverage-scaled functions

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

scientific article published in July 2016

CONFORMATIONAL ANALYSIS OF TRIMETHYLPHOSPHITE AND ITS METAL COMPLEXES

article

Canonical Measure of Correlation (CMC) and Canonical Measure of Distance (CMD) between sets of data Part 2. Variable reduction

scientific article published on 21 June 2009

Canonical Measure of Correlation (CMC) and Canonical Measure of Distance (CMD) between sets of data. Part 1. Theory and simple chemometric applications

scientific article published on 21 June 2009

Canonical Measure of Correlation (CMC) and Canonical Measure of Distance (CMD) between sets of data. Part 3. Variable selection in classification.

scientific article

Chapter 2 Total-Order Ranking Methods

Chapter 9 The DART (Decision Analysis by Ranking Techniques) Software

article

Characterization of the traditional Cypriot spirit Zivania by means of Counterpropagation Artificial Neural Networks

scholarly article by Davide Ballabio et al published May 2007 in Chemometrics and Intelligent Laboratory Systems

Chemometric analysis of gas chromatography with flame ionisation detection chromatograms: a novel method for classification of petroleum products

scientific article published on 27 March 2012

Chemometric approaches in environmental problems concerning PCDD and PCDF. Data interpretation and source correlation. Mechanisms of formation and destruction in MSW combustion process

scholarly article by Demetrio Pitea et al published 1994 in Analytical and Bioanalytical Chemistry

Chemometric optimization of the ruthenium carbonyl catalysed cyclization of 2-nitrostilbene to 2-phenylindole

Chemometrics in QSAR

Classification of multiway analytical data based on MOLMAP approach

scientific article

Classification of organic solvents and modelling of their physico-chemical properties by chemometric methods using different sets of molecular descriptors

Comparison of different approaches to define the applicability domain of QSAR models.

scientific article published on 25 April 2012

Conformation of bicyclo [n.1.0] Derivatives

Conformation of bicyclo [n.1.0] derivatives

Conformation of bicyclo[n.1.0] derivatives

Conformational analysis of polysubstituted ethanes

scientific article published in 1981

Conformational studies of octalene and its benzo-derivatives

Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection

scientific article published on 26 August 2008

Crystal, molecular, and electronic structure of 13,13-difluoro-1,7-methano[12]annulene

Dairy cream response in instrumental texture evaluation processed by multivariate analysis

Data Analysis in Chemistry and Bio-Medical Sciences.

scientific article published on 14 December 2016

Data mining by total ranking methods: a case study on optimisation of the "pulp and bleaching" process in the paper industry

scientific article

Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions

scientific article published on 30 May 2013

Descriptors from Molecular Geometry

Detecting “bad” regression models: multicriteria fitness functions in regression analysis

article

Determination of platinum in plasma of patients affected by inoperable lung carcinoma treated with radiotherapy and concurrent low-dose continuous infusion ofcis-dichlorodiammine platinum(II)

article

Effectiveness of molecular fingerprints for exploring the chemical space of natural products

scientific article published on 25 March 2024

Electro-optical properties of the oxirane skeleton and the carbon–carbon bond in its derivatives

article by Demetrio Pitea et al published 1981 in Journal of the Chemical Society. Faraday transactions I

Empirical force field calculations for bridged annulenes. II. 1,6‐ethano‐8,13‐methano‐ and 1,6:7,12‐bismethano‐‖14‖annulenes

Evaluation of model predictive ability by external validation techniques

article

Expert QSAR system for predicting the bioconcentration factor under the REACH regulation

scientific article published on 3 May 2016

Factors affecting cytochrome P-450 and horseradish peroxidase-catalyzed oxidative N-dealkylation of aromatic tertiary amines. A multivariate approach

Geographical Characterization of Olive Oil by Means of Multivariate Classification

How to weight Hasse matrices and reduce incomparabilities

scholarly article by Francesca Grisoni et al published October 2015 in Chemometrics and Intelligent Laboratory Systems

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

Hydroxylamine-Induced Cleavage of the Asparaginyl–Glycine Motif in the Production of Recombinant Proteins: The Case of Insulin-like Growth Factor I

article

In Silico Prediction of Cytochrome P450-Drug Interaction: QSARs for CYP3A4 and CYP2C9

scientific article published on 09 June 2016

Investigating the mechanisms of bioconcentration through QSAR classification trees.

scientific article published on 4 January 2016

K-CM: A new artificial neural network. Application to supervised pattern recognition

scholarly article by Massimo Buscema et al published November 2014 in Chemometrics and Intelligent Laboratory Systems

Kohonen artificial neural networks as a tool for wavelength selection in multicomponent spectrofluorimetric PLS modelling: application to phenol, o-cresol, m-cresol and p-cresol mixtures

scholarly article by Roberto Todeschini et al published February 1999 in Trends in Analytical Chemistry

Lewis acid mediated aldol condensations using thioester silyl ketene acetals

Locally centred Mahalanobis distance: a new distance measure with salient features towards outlier detection

scientific article published on 27 April 2013

MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: a comparative 3D QSAR study in a series of steroids

scientific article published on 01 January 1997

Mapping of Activity through Dichotomic Scores (MADS): A new chemoinformatic approach to detect activity-rich structural regions

scholarly article by Roberto Todeschini et al published 18 January 2018 in Journal of Chemometrics

Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening

scientific article

Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems

scientific article (publication date: 22 September 2016)

MobyDigs: software for regression and classification models by genetic algorithms

article

Modeling and prediction by using WHIM descriptors in QSAR studies: submitochondrial particles (SMP) as toxicity blosensors of chlorophenols

article

Modeling and prediction by using whim descriptors in QSAR studies: toxicity of heterogeneous chemicals on Daphnia magna

article

Modeling and prediction of molecular properties. Theory of grid-weighted holistic invariant molecular (G-WHIM) descriptors

Molecular Descriptors

Molecular Descriptors for Chemoinformatics

scholarly article

Molecular conformation of cyclenes

Multivariate Analysis of Molecular Descriptors

Multivariate Classification for Qualitative Analysis

Multivariate comparison of classification performance measures

scholarly article by Davide Ballabio et al published March 2018 in Chemometrics and Intelligent Laboratory Systems

N3 and BNN: Two New Similarity Based Classification Methods in Comparison with Other Classifiers

scientific article

New 3D molecular descriptors: the WHIM theory and QSAR applications

article

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

scholarly article

New indices for analysing partial ranking diagrams

article by M Pavan & Roberto Todeschini published July 2004 in Analytica Chimica Acta

New molecular descriptors for 2D and 3D structures. Theory

scientific article (publication date: July 1994)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

scientific article (publication date: June 2011)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

scientific article published in 2011

Pharmacophore identification by molecular modeling and chemometrics: the case of HMG-CoA reductase inhibitors

scientific article published on 01 February 1992

Predicting molecular activity on nuclear receptors by multitask neural networks

scientific article published on 9 December 2020

Preface

Principal Component Analysis to interpret changes in chromatic parameters on paint dosimeters exposed long-term to urban air

scholarly article by Agustín Herrera et al published August 2017 in Chemometrics and Intelligent Laboratory Systems

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

scientific article (publication date: 26 June 2014)

QSAR models for bioconcentration: is the increase in the complexity justified by more accurate predictions?

scientific article published on 19 February 2015

QSAR study on the tropospheric degradation of organic compounds

article

QSPR STUDY OF RHEOLOGICAL AND MECHANICAL PROPERTIES OF CHLOROPRENE RUBBER ACCELERATORS

Qualitative consensus of QSAR ready biodegradability predictions

article

Quantitative structure-activity relationship models for ready biodegradability of chemicals

scientific article

Quantitative structure–activity relationships to predict sweet and non-sweet tastes

Rabbit nest construction and its relationship with litter development

article

Reshaped Sequential Replacement algorithm: An efficient approach to variable selection

scholarly article by Matteo Cassotti et al published April 2014 in Chemometrics and Intelligent Laboratory Systems

Reshaped Sequential Replacement for variable selection in QSPR: comparison with other reference methods

scholarly article by Francesca Grisoni et al published 17 February 2014 in Journal of Chemometrics

Resolution of mixtures of three nonsteroidal anti-inflammatory drugs by fluorescence using partial least squares multivariate calibration with previous wavelength selection by Kohonen artificial neural networks

scholarly article by L Capitán-Vallvey published 5 September 2000 in Talanta

Response surface models for the formation of PCDD and PCDF in a pilot plant combustion of MSW

article

SUBMITOCHONDRIAL PARTICLES AS TOXICITY BIOSENSORS OF CHLOROPHENOLS

article

Self organizing maps for analysis of polycyclic aromatic hydrocarbons 3-way data from spilled oils

scientific article

Sensitivity assessment of freshwater macroinvertebrates to pesticides using biological traits

scientific article published on 5 October 2011

Similarity coefficients for binary chemoinformatics data: overview and extended comparison using simulated and real data sets

scientific article

Stereoselective aldol condensations via alkenyloxy dialkoxyboranes : mechanistic and stereochemical details

Steric Control of Conductivity in Highly Conjugated Polythiophenes

Structure –Activity Relationships by Autocorrelation Descriptors and Genetic Algorithms

scholarly article

Structure-activity relationship of Ca2+ channel blockers: A study using conformational analysis and chemometric methods

scientific article published on 01 December 1991

Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors

article

Study on anaerobic and aerobic degradation of different non-ionic surfactants

scientific article published in March 2003

Submitochondrial particles as toxicity biosensors of chlorophenols

article

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

article

The K correlation index: theory development and its application in chemometrics

article

The Kohonen and CP-ANN toolbox: A collection of MATLAB modules for Self Organizing Maps and Counterpropagation Artificial Neural Networks

scholarly article by Davide Ballabio et al published October 2009 in Chemometrics and Intelligent Laboratory Systems

The conformation of 1-vinylcyclohexene

The j-index: a new bibliometric index and multivariate comparisons between other common indices

Theoretical studies of stereoselective aldol condensations

Total ranking models by the genetic algorithm variable subset selection (GA-VSS) approach for environmental priority settings.

scientific article published on 22 September 2004

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

Towards global QSAR model building for acute toxicity: Munro database case study

scientific article

Traditional versus WHIM molecular descriptors in QSAR approaches applied to fish toxicity studies

scientific article published on 01 July 2001

Virtual Computational Chemistry Laboratory – Design and Description

scientific article (publication date: June 2005)

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

article

Weighted power–weakness ratio for multi-criteria decision making

scholarly article by Roberto Todeschini et al published August 2015 in Chemometrics and Intelligent Laboratory Systems

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