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1

Virtual Computational Chemistry Laboratory – Design and Description

Igor V. Tetko, Johann Gasteiger, Roberto Todeschini, Andrea Mauri, David Livingstone, Peter Ertl, Vladimir A. Palyulin, Eugene V. Radchenko, Nikolay S. Zefirov, Alexander S. Makarenko, Vsevolod Yu. Ta

Journal:

Journal of Computer-Aided Molecular Design

Year:

2005

Language:

english

File:

PDF, 329 KB

english, 2005

2

Comments on the Definition of the Q2 Parameter for QSAR Validation

Consonni, Viviana, Ballabio, Davide, Todeschini, Roberto

Journal:

Journal of Chemical Information and Modeling

Year:

2009

Language:

english

File:

PDF, 272 KB

english, 2009

3

QSAR Modeling: Where Have You Been? Where Are You Going To?

Cherkasov, Artem, Muratov, Eugene N., Fourches, Denis, Varnek, Alexandre, Baskin, Igor I., Cronin, Mark, Dearden, John, Gramatica, Paola, Martin, Yvonne C., Todeschini, Roberto, Consonni, Viviana, Kuz

Journal:

Journal of Medicinal Chemistry

Year:

2014

Language:

english

File:

PDF, 1.54 MB

english, 2014

4

Sodium nickel chloride battery steady-state regime model for stationary electrical energy storage

Dambone Sessa, Sebastian, Crugnola, Giorgio, Todeschini, Marco, Zin, Stefano, Benato, Roberto

Journal:

Journal of Energy Storage

Year:

2016

Language:

english

File:

PDF, 2.95 MB

english, 2016

5

Handbook of Bibliometric Indicators (Quantitative Tools for Studying and Evaluating Research) || M

Todeschini, Roberto, Baccini, Alberto

Year:

2016

Language:

english

File:

PDF, 517 KB

english, 2016

6

Data Mining by Total Ranking Methods: A Case Study on Optimisation of the “Pulp and Bleaching” Process in the Paper Industry

Manuela Pavan, Roberto Todeschini, Marco Orlandi

Journal:

Annali di Chimica

Year:

2006

Language:

english

File:

PDF, 104 KB

english, 2006

7

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

Roberto Todeschini, Marina Lasagni, Emilio Marengo

Journal:

Journal of Chemometrics

Year:

1994

Language:

english

File:

PDF, 575 KB

english, 1994

8

Evaluation of model predictive ability by external validation techniques

Viviana Consonni, Davide Ballabio, Roberto Todeschini

Journal:

Journal of Chemometrics

Year:

2010

Language:

english

File:

PDF, 284 KB

english, 2010

9

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

Roberto Todeschini

Journal:

Year:

2011

Language:

english

File:

PDF, 486 KB

english, 2011

10

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

Davide Ballabio, Viviana Consonni, Andrea Mauri, Roberto Todeschini

Journal:

Analytica Chimica Acta

Year:

2010

Language:

english

File:

PDF, 349 KB

english, 2010

11

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

Sahigara, Faizan, Mansouri, Kamel, Ballabio, Davide, Mauri, Andrea, Consonni, Viviana, Todeschini, Roberto

Journal:

Year:

2012

Language:

english

File:

PDF, 317 KB

english, 2012

12

k-nearest neighbour method: The influence of data transformations and metrics

Roberto Todeschini

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

1989

Language:

english

File:

PDF, 630 KB

english, 1989

13

[Data Handling in Science and Technology] Nature-insprired Methods in Chemometrics: Genetic Algorithms and Artificial Neural Networks Volume 23 || MobyDigs: software for regression and classification models by genetic algorithms

Todeschini, Roberto

Year:

2003

Language:

english

File:

PDF, 29 KB

english, 2003

14

Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals

Mansouri, Kamel, Ringsted, Tine, Ballabio, Davide, Todeschini, Roberto, Consonni, Viviana

Journal:

Journal of Chemical Information and Modeling

Year:

2013

Language:

english

File:

PDF, 1.33 MB

english, 2013

15

Sodium nickel chloride battery technology for large-scale stationary storage in the high voltage network

Benato, Roberto, Cosciani, Nicola, Crugnola, Giorgio, Dambone Sessa, Sebastian, Lodi, Giuseppe, Parmeggiani, Carlo, Todeschini, Marco

Journal:

Journal of Power Sources

Year:

2015

Language:

english

File:

PDF, 2.38 MB

english, 2015

16

Weighted power–weakness ratio for multi-criteria decision making

Todeschini, Roberto, Grisoni, Francesca, Nembri, Serena

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2015

Language:

english

File:

PDF, 736 KB

english, 2015

17

Investigating the mechanisms of bioconcentration through QSAR classification trees

Grisoni, Francesca, Consonni, Viviana, Vighi, Marco, Villa, Sara, Todeschini, Roberto

Journal:

Environment International

Year:

2016

Language:

english

File:

PDF, 2.04 MB

english, 2016

18

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

Todeschini, Roberto, Ballabio, Davide, Consonni, Viviana, Grisoni, Francesca

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2016

Language:

english

File:

PDF, 482 KB

english, 2016

19

Handbook of Bibliometric Indicators (Quantitative Tools for Studying and Evaluating Research) || A

Todeschini, Roberto, Baccini, Alberto

Year:

2016

Language:

english

File:

PDF, 512 KB

english, 2016

20

SPIE Proceedings [SPIE Fourth International Conference on Remote Sensing and Geoinformation of the Environment - Paphos, Cyprus (Monday 4 April 2016)] Fourth International Conference on Remote Sensing and Geoinformation of the Environment (RSCy2016) - Thermal mapping as a valuable tool for road weather forecast and winter road maintenance: an example from the Italian Alps

Themistocleous, Kyriacos, Hadjimitsis, Diofantos G., Michaelides, Silas, Papadavid, Giorgos, Todeschini, Ilaria, Di Napoli, Claudia, Pretto, Ilaria, Merler, Giacomo, Cavaliere, Roberto, Apolloni, Robe

Year:

2016

Language:

english

File:

PDF, 1.27 MB

english, 2016

21

[IEEE 2016 AEIT International Annual Conference (AEIT) - Capri, Italy (2016.10.5-2016.10.7)] 2016 AEIT International Annual Conference (AEIT) - Sodium-nickel chloride (Na-NiCl2) battery safety tests for stationary electrochemical energy storage

Benato, Roberto, Dambone Sessa, Sebastian, Crugnola, Giorgio, Todeschini, Marco, Turconi, Alberto, Zanon, Nicola, Zin, Stefano

Year:

2016

Language:

english

File:

PDF, 3.14 MB

english, 2016

22

Tomato responses to Funneliformis mosseae during the early stages of arbuscular mycorrhizal symbiosis

Cesaro, Patrizia, Massa, Nadia, Cantamessa, Simone, Todeschini, Valeria, Bona, Elisa, Berta, Graziella, Barbato, Roberto, Lingua, Guido

Journal:

Year:

2020

File:

PDF, 974 KB

2020

23

Three-dimensional chemical similarity searching, Catherine Pepperrell, Research Studies Press, Taunton, 1994, ISBN 086380 145 5, Wiley, Chichester, 1994, 304 pp., price £57.50

Roberto Todeschini

Journal:

Journal of Chemometrics

Year:

1995

Language:

english

File:

PDF, 185 KB

english, 1995

24

Conformational studies of octalene and its benzo-derivatives

Giorgio Favini, Giorgio Moro, Roberto Todeschini, Massimo Simonetta

Journal:

Journal of Computational Chemistry

Year:

1984

Language:

english

File:

PDF, 431 KB

english, 1984

25

Molecular conformation of cyclenes: Part VI. MINDO/2' study of 1,3-cycloheptadiene, cis- and trans-cyclooctene

Giorgio Favini, Carmine Rubino, Roberto Todeschini

Journal:

Journal of Molecular Structure

Year:

1977

Language:

english

File:

PDF, 584 KB

english, 1977

26

The molecular structure of vinyl azide

Giorgio Favini, Roberto Todeschini

Journal:

Journal of Molecular Structure

Year:

1978

Language:

english

File:

PDF, 190 KB

english, 1978

27

Molecular structure of strained polycyclic hydrocarbons. A MINDO/3 study of some bicyclo- and tricyclo-derivatives

Giorgio Favini, Carmine Rubino, Roberto Todeschini

Journal:

Journal of Molecular Structure

Year:

1979

Language:

english

File:

PDF, 301 KB

english, 1979

28

Conformation of bicyclo[n.1.0]-compounds: Part I. Bicyclo[5.1.0] octane and cycloheptene epoxide

Roberto Todeschini, Giorgio Favini

Journal:

Journal of Molecular Structure

Year:

1980

Language:

english

File:

PDF, 573 KB

english, 1980

29

Conformation of bicyclo[n.1.0] derivatives: Part 2. Norcarane and cyclohexene epoxide

Roberto Todeschini, Demetrio Pitea, Giorgio Favini

Journal:

Journal of Molecular Structure

Year:

1981

Language:

english

File:

PDF, 614 KB

english, 1981

30

Conformation of bicyclo[n.1.0] derivatives: Part 4. bicycloalkenes and bicyclic methylenecyclopropanes

Giorgio Favini, Manuela Sottocornola, Roberto Todeschini

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 638 KB

english, 1982

31

Stereoselective aldol condensations via alkenyloxy dialkoxyboranes : mechanistic and stereochemical details

Cesare Gennari, Lino Colombo, Carlo Scolastico, Roberto Todeschini

Journal:

Year:

1984

Language:

english

File:

PDF, 507 KB

english, 1984

32

School of Chemometrics, Cuenca, Ecuador, 8–12 May 1989

Ildiko Frank, Roberto Todeschini

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

1989

Language:

english

File:

PDF, 70 KB

english, 1989

33

Weighted k-Nearest Neighbour Method for the Calculation of Missing Values

Roberto Todeschini

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

1990

Language:

english

File:

PDF, 459 KB

english, 1990

34

Preface

Jure Zupan, Roberto Todeschini

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

1995

Language:

english

File:

PDF, 117 KB

english, 1995

35

Methodologies for the identification of the pharmacophore in series of bioactive compounds

Ugo Cosentino, Giorgio Moro, Demetrio Pitea, Roberto Todeschini

Journal:

Journal of Molecular Graphics

Year:

1991

Language:

english

File:

PDF, 172 KB

english, 1991

36

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

Ruggero Lucini, Marco Orlandi, Bruno Rindone, Roberto Sebastiano, Roberto Todeschini

Journal:

Journal of Molecular Catalysis

Year:

1993

Language:

english

File:

PDF, 769 KB

english, 1993

37

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

Roberto Todeschini, Viviana Consonni, Andrea Mauri, Manuela Pavan

Journal:

Analytica Chimica Acta

Year:

2004

Language:

english

File:

PDF, 145 KB

english, 2004

38

Editorial of the “V Colloquium Chemiometricum Mediteraneum”

Roberto Todeschini, Lutgarde Buydens

Journal:

Analytica Chimica Acta

Year:

2004

Language:

english

File:

PDF, 30 KB

english, 2004

39

Geographical classification of wine and olive oil by means of classification and influence matrix analysis (CAIMAN)

Davide Ballabio, Andrea Mauri, Roberto Todeschini, Susanna Buratti

Journal:

Analytica Chimica Acta

Year:

2006

Language:

english

File:

PDF, 186 KB

english, 2006

40

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

Davide Ballabio, Maria Stella Cosio, Saverio Mannino, Roberto Todeschini

Journal:

Analytica Chimica Acta

Year:

2006

Language:

english

File:

PDF, 252 KB

english, 2006

41

Classification of multiway analytical data based on MOLMAP approach

Davide Ballabio, Viviana Consonni, Roberto Todeschini

Journal:

Analytica Chimica Acta

Year:

2007

Language:

english

File:

PDF, 1.17 MB

english, 2007

42

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

Roberto Todeschini, Viviana Consonni, Manuela Pavan

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2004

Language:

english

File:

PDF, 201 KB

english, 2004

43

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

Davide Ballabio, Rebecca Kokkinofta, Roberto Todeschini, Charis R. Theocharis

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2007

Language:

english

File:

PDF, 255 KB

english, 2007

44

Dairy cream response in instrumental texture evaluation processed by multivariate analysis

Laura Piazza, Jiabril Gigli, Cristian Rojas, Davide Ballabio, Roberto Todeschini, Piero Tripaldi

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2009

Language:

english

File:

PDF, 633 KB

english, 2009

45

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

Davide Ballabio, Viviana Consonni, Roberto Todeschini

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2009

Language:

english

File:

PDF, 1.59 MB

english, 2009

46

Lewis acid mediated aldol condensations using thioester silyl ketene acetals

Cesare Gennari, M. Grazia Beretta, Anna Bernardi, Giorgio Moro, Carlo Scolastico, Roberto Todeschini

Journal:

Year:

1986

Language:

english

File:

PDF, 1011 KB

english, 1986

47

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

Giuseppina Gini, Vito Testaguzza, Emilio Benfenati, Roberto Todeschini

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

1998

Language:

english

File:

PDF, 347 KB

english, 1998

48

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

Roberto Todeschini, Paola Gramatica

Journal:

Molecular Informatics

Year:

1997

Language:

english

File:

PDF, 601 KB

english, 1997

49

3D-modelling and Prediction by WHIM Descriptors. Part 6. Application of WHIM Descriptors in QSAR Studies

Roberto Todeschini, Paola Gramatica

Journal:

Molecular Informatics

Year:

1997

Language:

english

File:

PDF, 487 KB

english, 1997

50

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

Laura Belvisi, Gianpaolo Bravi, Carlo Scolastico, Anna Vulpetti, Aldo Salimbeni, Roberto Todeschini

Journal:

Journal of Computer-Aided Molecular Design

Year:

1994

Language:

english

File:

PDF, 721 KB

english, 1994