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1

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

Alexander Tropsha, Paola Gramatica, Vijay K. Gombar

Journal:

Molecular Informatics

Year:

2003

Language:

english

File:

PDF, 316 KB

english, 2003

2

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

3

Principles of QSAR models validation: internal and external

Paola Gramatica

Journal:

Molecular Informatics

Year:

2007

Language:

english

File:

PDF, 102 KB

english, 2007

4

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

Paola Gramatica, Ester Papa, Assunta Marrocchi, Lucio Minuti, Aldo Taticchi

Journal:

Ecotoxicology and Environmental Safety

Year:

2007

Language:

english

File:

PDF, 489 KB

english, 2007

5

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

M Faust, R Altenburger, T Backhaus, H Blanck, W Boedeker, P Gramatica, V Hamer, M Scholze, M Vighi, L.H Grimme

Journal:

Aquatic Toxicology

Year:

2003

Language:

english

File:

PDF, 408 KB

english, 2003

6

Cream Formulation Impact on Topical Administration of Engineered Colloidal Nanoparticles

Santini, Benedetta, Zanoni, Ivan, Marzi, Roberta, Cigni, Clara, Bedoni, Marzia, Gramatica, Furio, Palugan, Luca, Corsi, Fabio, Granucci, Francesca, Colombo, Miriam, Xu, Bing

Journal:

Year:

2015

Language:

english

File:

PDF, 5.16 MB

english, 2015

7

Caso clínico: pneumatosis intestinal

Cecenarro, Rodolfo Raúl, Gómez, Maria Eugenia, Gramática, Luis

Journal:

Revista de la Facultad de Ciencias Médicas

Year:

2018

File:

PDF, 578 KB

2018

8

Nutrición enteral temprana en pacientes con pancreatitis agudas leves: estudio clínico randomizado

Cecenarro, Rodolfo Raúl, Bonci, Laura, Kasparian, Andrés, Gramática (h), Luis

Journal:

Revista de la Facultad de Ciencias Médicas

Year:

2018

File:

PDF, 260 KB

2018

9

Synthesis of (2S, 5R) - [5-2H] Proline

Paola Gramatica, Paolo Manitto, Ada Manzocchi, Enzo Santaniello

Journal:

Journal of Labelled Compounds and Radiopharmaceuticals

Year:

1981

Language:

english

File:

PDF, 318 KB

english, 1981

10

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

Paola Gramatica, Elisa Giani, Ester Papa

Journal:

Journal of Molecular Graphics and Modelling

Year:

2007

Language:

english

File:

PDF, 541 KB

english, 2007

11

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

Ester Papa, Paola Gramatica

Journal:

Journal of Molecular Graphics and Modelling

Year:

2008

Language:

english

File:

PDF, 262 KB

english, 2008

12

Biosynthesis of anethole in pimpinella anisum L.

Paolo Manitto, Diego Monti, Paola Gramatica

Journal:

Tetrahedron Letters

Year:

1974

Language:

english

File:

PDF, 126 KB

english, 1974

13

Comparison of applicability domains of QSAR models: application to the modelling of the environmental toxicity againstTetrahymena pyriformis

Igor V Tetko, Alexander Tropsha, H Zhu, E Papa, P Gramatica, T Öberg, D Fourches, A Varnek

Journal:

Chemistry Central Journal

Year:

2008

Language:

english

File:

PDF, 84 KB

english, 2008

14

Analysis of Mosses and Soils for Quantifying Heavy Metal Concentrations in Sicily: A Multivariate and Spatial Analytical Approach

Paola Gramatica, Francesco Battaini, Elisa Giani, Ester Papa, Robert J. A. Jones, Damiano Preatoni, Roberto M. Cenci

Journal:

Environmental Science and Pollution Research

Year:

2006

Language:

english

File:

PDF, 1.18 MB

english, 2006

15

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

Consonni, V., Todeschini, R., Pavan, M., Gramatica, P.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 87 KB

english, 2002

16

Dynamical generalized Hurst exponent as a tool to monitor unstable periods in financial time series

Raffaello Morales, T. Di Matteo, Ruggero Gramatica, Tomaso Aste

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

2012

Language:

english

File:

PDF, 1.44 MB

english, 2012

17

Preliminary technological assessment of microneedles-based dry electrodes for biopotential monitoring in clinical examinations

Elena Forvi, Marzia Bedoni, Roberta Carabalona, Monica Soncini, Paolo Mazzoleni, Francesco Rizzo, Conor O’Mahony, Carlo Morasso, Domenico Giorgio Cassarà, Furio Gramatica

Journal:

Sensors and Actuators A: Physical

Year:

2012

Language:

english

File:

PDF, 1.44 MB

english, 2012

18

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

M. Faust, R. Altenburger, T. Backhaus, H. Blanck, W. Boedeker, P. Gramatica, V. Hamer, M. Scholze, M. Vighi, L.H. Grimme

Journal:

Aquatic Toxicology

Year:

2001

Language:

english

File:

PDF, 221 KB

english, 2001

19

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

Chirico, Nicola, Gramatica, Paola

Journal:

Journal of Chemical Information and Modeling

Year:

2011

Language:

english

File:

PDF, 1.29 MB

english, 2011

20

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”

Gramatica, Paola, Kovarich, Simona, Pratim Roy, Partha

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 62 KB

english, 2013

21

Polymer Nanopillar–Gold Arrays as Surface-Enhanced Raman Spectroscopy Substrate for the Simultaneous Detection of Multiple Genes

Picciolini, Silvia, Mehn, Dora, Morasso, Carlo, Vanna, Renzo, Bedoni, Marzia, Pellacani, Paola, Marchesini, Gerardo, Valsesia, Andrea, Prosperi, Davide, Tresoldi, Cristina, Ciceri, Fabio, Gramatica, F

Journal:

Year:

2014

Language:

english

File:

PDF, 4.34 MB

english, 2014

22

IT Interdependence and the Economic Fairness of Cybersecurity Regulations for Civil Aviation

De Gramatica, Martina, Massacci, Fabio, Shim, Woohyun, Tedeschi, Alessandra, Williams, Julian

Journal:

IEEE Security & Privacy Magazine

Year:

2015

Language:

english

File:

PDF, 3.13 MB

english, 2015

23

Identification of potential PBT behavior of personal care products by structural approaches

Cassani, Stefano, Gramatica, Paola

Journal:

Sustainable Chemistry and Pharmacy

Year:

2015

Language:

english

File:

PDF, 852 KB

english, 2015

24

Agency Problems and Airport Security: Quantitative and Qualitative Evidence on the Impact of Security Training

de Gramatica, Martina, Massacci, Fabio, Shim, Woohyun, Turhan, Uğur, Williams, Julian

Journal:

Year:

2016

Language:

english

File:

PDF, 226 KB

english, 2016

25

Graph Theory Enables Drug Repurposing – How a Mathematical Model Can Drive the Discovery of Hidden Mechanisms of Action

Gramatica, Ruggero, Di Matteo, T., Giorgetti, Stefano, Barbiani, Massimo, Bevec, Dorian, Aste, Tomaso, Lambiotte, Renaud

Journal:

Year:

2014

Language:

english

File:

PDF, 2.33 MB

english, 2014

26

Detection and characterization of different brain-derived subpopulations of plasma exosomes by Surface Plasmon Resonance imaging

Picciolini, Silvia, Gualerzi, Alice, Vanna, Renzo, Sguassero, Andrea, Gramatica, Furio, Bedoni, Marzia, Masserini, Massimo, Morasso, Carlo Francesco

Journal:

Analytical Chemistry

Year:

2018

Language:

english

File:

PDF, 761 KB

english, 2018

27

Virtual Reality for Neurorehabilitation: Insights From 3 European Clinics

O’Neil, Owen, Fernandez, Manuel Maurie, Herzog, Jürgen, Beorchia, Marta, Gower, Valerio, Gramatica, Furio, Starrost, Klaus, Kiwull, Lorenz

Journal:

Year:

2018

Language:

english

File:

PDF, 1.09 MB

english, 2018

28

Ranking of Phenols for Abiotic Oxidation in Aqueous Environment: a QSPR Approach

Paola Gramatica, Pamela Pilutti, Ester Papa

Journal:

Annali di Chimica

Year:

2005

Language:

english

File:

PDF, 108 KB

english, 2005

29

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

Jiazhong Li, Beilei Lei, Huanxiang Liu, Shuyan Li, Xiaojun Yao, Mancang Liu, Paola Gramatica

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 324 KB

english, 2008

30

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

Jiazhong Li, Shuyan Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Paola Gramatica

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 262 KB

english, 2010

31

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

Partha Pratim Roy, Simona Kovarich, Paola Gramatica

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 652 KB

english, 2011

32

The synthesis of estragole labelled with deuterium ln single positions of the allylic side chain. In single positions of the allylic side chain

D. Monti, P. Gramatica, P. Manitto

Journal:

Journal of Labelled Compounds and Radiopharmaceuticals

Year:

1979

Language:

english

File:

PDF, 341 KB

english, 1979

33

Experimental and theoretical investigation of the apomorphine Raman spectrum

A. Lucotti, M. Casella, M. Tommasini, F. Gramatica, E. Di Fabrizio, G. Zerbi

Journal:

Journal of Raman Spectroscopy

Year:

2009

Language:

english

File:

PDF, 259 KB

english, 2009

34

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

Barun Bhhatarai , Rajni Garg , Paola Gramatica

Journal:

Molecular Informatics

Year:

2010

Language:

english

File:

PDF, 458 KB

english, 2010

35

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

Barun Bhhatarai, Wolfram Teetz, Tao Liu, Tomas Öberg, Nina Jeliazkova, Nikolay Kochev, Ognyan Pukalov, Igor V. Tetko, Simona Kovarich, Ester Papa, Paola Gramatica

Journal:

Molecular Informatics

Year:

2011

Language:

english

File:

PDF, 415 KB

english, 2011

36

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

Ester Papa, Simona Kovarich, Paola Gramatica

Journal:

Molecular Informatics

Year:

2011

Language:

english

File:

PDF, 709 KB

english, 2011

37

A C-glucosylated 5-methylchromone from Kenya aloe

Giovanna Speranza, Giuseppe Dadà, Ludovico Lunazzi, Paola Gramatica, Paolo Manitto

Journal:

Year:

1986

Language:

english

File:

PDF, 367 KB

english, 1986

38

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

R. Todeschini, P. Gramatica, R. Provenzani, E. Marengo

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

1995

Language:

english

File:

PDF, 525 KB

english, 1995

39

Micropatterned dry electrodes for brain–computer interface

M. Matteucci, R. Carabalona, M. Casella, E. Di Fabrizio, F. Gramatica, M. Di Rienzo, E. Snidero, L. Gavioli, M. Sancrotti

Journal:

Microelectronic Engineering

Year:

2007

Language:

english

File:

PDF, 682 KB

english, 2007

40

QSAR study of selective ligands for the thyroid hormone receptor β

Huanxiang Liu, Paola Gramatica

Journal:

Bioorganic & Medicinal Chemistry

Year:

2007

Language:

english

File:

PDF, 299 KB

english, 2007

41

Quantitative structure–activity relationship analysis of a novel series of chemicals antagonizing WT and MT AR

Xing Huo, Jiazhong Li, Paola Gramatica

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2011

Language:

english

File:

PDF, 525 KB

english, 2011

42

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

Simone Bastianoni, Federico M. Pulselli, Silvia Focardi, Elisa B.P. Tiezzi, Paola Gramatica

Journal:

Journal of Environmental Management

Year:

2008

Language:

english

File:

PDF, 534 KB

english, 2008

43

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

Simona Kovarich, Ester Papa, Paola Gramatica

Journal:

Journal of Hazardous Materials

Year:

2011

Language:

english

File:

PDF, 166 KB

english, 2011

44

A compact and disposable transdermal drug delivery system

M. Matteucci, M. Casella, M. Bedoni, E. Donetti, M. Fanetti, F. De Angelis, F. Gramatica, E. Di Fabrizio

Journal:

Microelectronic Engineering

Year:

2008

Language:

english

File:

PDF, 3.15 MB

english, 2008

45

Poly vinyl alcohol re-usable masters for microneedle replication

Marco Matteucci, M. Fanetti, M. Casella, F. Gramatica, L. Gavioli, M. Tormen, G. Grenci, F. De Angelis, E. Di Fabrizio

Journal:

Microelectronic Engineering

Year:

2009

Language:

english

File:

PDF, 658 KB

english, 2009

46

Raman and SERS recognition of β-carotene and haemoglobin fingerprints in human whole blood

Michele Casella, Andrea Lucotti, Matteo Tommasini, Marzia Bedoni, Elena Forvi, Furio Gramatica, Giuseppe Zerbi

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2011

Language:

english

File:

PDF, 607 KB

english, 2011

47

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

Giovanna Speranza, Paola Gramatica, Giuseppe Dadá, Paolo Manitto

Journal:

Year:

1985

Language:

english

File:

PDF, 356 KB

english, 1985

48

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

P. Gramatica, P. Manitto, D. Monti, G. Speranza

Journal:

Year:

1986

Language:

english

File:

PDF, 504 KB

english, 1986

49

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

P. Gramatica, P. Manitto, D. Monti, G. Speranza

Journal:

Year:

1988

Language:

english

File:

PDF, 436 KB

english, 1988

50

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

Paola Gramatica, Paolo Manitto, Diego Monti, Giovanna Speranza

Journal:

Year:

1987

Language:

english

File:

PDF, 385 KB

english, 1987

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