Works by Todeschini, Roberto

Results: 29

Identification of Photodegradation Products of Escitalopram in Surface Water by HPLC-MS/MS and Preliminary Characterization of Their Potential Impact on the Environment.

Published in:

Separations (2297-8739), 2022, v. 9, n. 10, p. N.PAG, doi. 10.3390/separations9100289

By:

Termopoli, Veronica;
Consonni, Viviana;
Ballabio, Davide;
Todeschini, Roberto;
Orlandi, Marco;
Gosetti, Fabio

Publication type:

Article

Integrated QSAR Models to Predict Acute Oral Systemic Toxicity.

Published in:

Molecular Informatics, 2019, v. 38, n. 8/9, p. 1, doi. 10.1002/minf.201800124

By:

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

Publication type:

Article

A New Similarity/Diversity Measure for the Characterization of DNA Sequences.

Published in:

Croatica Chemica Acta, 2008, v. 81, n. 4, p. 657

By:

Todeschini, Roberto;
Ballabio, Davide;
Consonni, Viviana;
Mauri, Andrea

Publication type:

Article

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

Published in:

Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0159-x

By:

Mauri, Andrea;
Ballabio, Davide;
Todeschini, Roberto;
Consonni, Viviana

Publication type:

Article

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

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-27

By:

Sahigara, Faizan;
Ballabio, Davide;
Todeschini, Roberto;
Consonni, Viviana

Publication type:

Article

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

Published in:

Journal of Chemometrics, 1995, v. 9, n. 6, p. 523, doi. 10.1002/cem.1180090610

By:

Todeschini, Roberto

Publication type:

Article

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

Published in:

Journal of Chemometrics, 1994, v. 8, n. 4, p. 263, doi. 10.1002/cem.1180080405

By:

Todeschini, Roberto;
Lasagni, Marina;
Marengo, Emilio

Publication type:

Article

Experimental and Theoretical Studies in the EU FP7 Marie Curie Initial Training Network Project, Environmental ChemOinformatics (ECO).

Published in:

Alternatives to Laboratory Animals, 2014, v. 42, n. 1, p. 7, doi. 10.1177/026119291404200103

By:

Tetko, Igor V.;
Schramm, Karl-Werner;
Knepper, Thomas;
Peijnenburg, Willie J. G. M.;
Hendriks, A. Jan;
Navas, Jose M.;
Nicholls, Ian A.;
Öberg, Tomas;
Todeschini, Roberto;
Schlosser, Eva;
Brandmaier, Stefan

Publication type:

Article

Prediction of Acute Aquatic Toxicity Toward Daphnia magna by using the GA-kNN Method.

Published in:

Alternatives to Laboratory Animals, 2014, v. 42, n. 1, p. 31, doi. 10.1177/026119291404200106

By:

Cassotti, Matteo;
Ballabio, Davide;
Consonni, Viviana;
Mauri, Andrea;
Tetko, Igor V.;
Todeschini, Roberto

Publication type:

Article

Publisher Correction: Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity.

Published in:

2018

By:

Grisoni, Francesca;
Merk, Daniel;
Consonni, Viviana;
Hiss, Jan A.;
Tagliabue, Sara Giani;
Todeschini, Roberto;
Schneider, Gisbert

Publication type:

Correction Notice

Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity.

Published in:

Communications Chemistry, 2018, v. 1, n. 1, p. N.PAG, doi. 10.1038/s42004-018-0043-x

By:

Grisoni, Francesca;
Merk, Daniel;
Consonni, Viviana;
Hiss, Jan A.;
Tagliabue, Sara Giani;
Todeschini, Roberto;
Schneider, Gisbert

Publication type:

Article

Conformational studies of octalene and its benzo-derivatives.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 4, p. 343, doi. 10.1002/jcc.540050410

By:

Favini, Giorgio;
Moro, Giorgio;
Todeschini, Roberto;
Simonetta, Massimo

Publication type:

Article

Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data.

Published in:

Molecules, 2022, v. 27, n. 18, p. 5827, doi. 10.3390/molecules27185827

By:

Consonni, Viviana;
Gosetti, Fabio;
Termopoli, Veronica;
Todeschini, Roberto;
Valsecchi, Cecile;
Ballabio, Davide

Publication type:

Article

Parsimonious Optimization of Multitask Neural Network Hyperparameters.

Published in:

Molecules, 2021, v. 26, n. 23, p. 7254, doi. 10.3390/molecules26237254

By:

Valsecchi, Cecile;
Consonni, Viviana;
Todeschini, Roberto;
Orlandi, Marco Emilio;
Gosetti, Fabio;
Ballabio, Davide

Publication type:

Article

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

Published in:

Scientometrics, 2011, v. 87, n. 3, p. 621, doi. 10.1007/s11192-011-0346-5

By:

Todeschini, Roberto

Publication type:

Article

On the Misleading Use of QF32 for QSAR Model Comparison.

Published in:

Molecular Informatics, 2019, v. 38, n. 1/2, p. N.PAG, doi. 10.1002/minf.201800029

By:

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

Publication type:

Article

Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening.

Published in:

Molecular Informatics, 2017, v. 36, n. 1/2, p. n/a, doi. 10.1002/minf.201600091

By:

Grisoni, Francesca;
Reker, Daniel;
Schneider, Petra;
Friedrich, Lukas;
Consonni, Viviana;
Todeschini, Roberto;
Koeberle, Andreas;
Werz, Oliver;
Schneider, Gisbert

Publication type:

Article

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

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 6, p. 533, doi. 10.1007/s10822-011-9440-2

By:

Sushko, Iurii;
Novotarskyi, Sergii;
Körner, Robert;
Pandey, Anil;
Rupp, Matthias;
Teetz, Wolfram;
Brandmaier, Stefan;
Abdelaziz, Ahmed;
Prokopenko, Volodymyr V.;
Tanchuk, Vsevolod Y.;
Todeschini, Roberto;
Varnek, Alexandre;
Marcou, Gilles;
Ertl, Peter;
Potemkin, Vladimir;
Grishina, Maria;
Gasteiger, Johann;
Schwab, Christof;
Baskin, Igor I.;
Palyulin, Vladimir A.

Publication type:

Article

Virtual computational chemistry laboratory – design and description.

Published in:

Journal of Computer-Aided Molecular Design, 2005, v. 19, n. 6, p. 453, doi. 10.1007/s10822-005-8694-y

By:

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

Publication type:

Article

Predicting molecular activity on nuclear receptors by multitask neural networks.

Published in:

Journal of Chemometrics, 2022, v. 36, n. 2, p. 1, doi. 10.1002/cem.3325

By:

Valsecchi, Cecile;
Collarile, Magda;
Grisoni, Francesca;
Todeschini, Roberto;
Ballabio, Davide;
Consonni, Viviana

Publication type:

Article

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

Published in:

Journal of Chemometrics, 2018, v. 32, n. 4, p. 1, doi. 10.1002/cem.2994

By:

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

Publication type:

Article

Evaluation of model predictive ability by external validation techniques.

Published in:

Journal of Chemometrics, 2010, v. 24, n. 3/4, p. 194, doi. 10.1002/cem.1290

By:

Consonni, Viviana;
Ballabio, Davide;
Todeschini, Roberto

Publication type:

Article

Data Analysis in Chemistry and Bio-Medical Sciences.

Published in:

2016

By:

Todeschini, Roberto;
Pazos, Alejandro;
Arrasate, Sonia;
González-Díaz, Humberto

Publication type:

Correction Notice

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

Published in:

International Journal of Molecular Sciences, 2016, v. 17, n. 6, p. 914, doi. 10.3390/ijms17060914

By:

Nembri, Serena;
Grisoni, Francesca;
Consonni, Viviana;
Todeschini, Roberto

Publication type:

Article

Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study.

Published in:

2014

By:

Chavan, Swapnil;
Nicholls, Ian A.;
Karlsson, Björn C. G.;
Rosengren, Annika M.;
Ballabio, Davide;
Consonni, Viviana;
Todeschini, Roberto

Publication type:

Case Study

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

Published in:

Molecules, 2012, v. 17, n. 5, p. 4791, doi. 10.3390/molecules17054791

By:

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

Publication type:

Article

Qualitative consensus of QSAR ready biodegradability predictions.

Published in:

Toxicological & Environmental Chemistry, 2017, v. 99, n. 7/8, p. 1193, doi. 10.1080/02772248.2016.1260133

By:

Ballabio, Davide;
Biganzoli, Fabrizio;
Todeschini, Roberto;
Consonni, Viviana

Publication type:

Article

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

Published in:

Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00830-3

By:

Boldini, Davide;
Ballabio, Davide;
Consonni, Viviana;
Todeschini, Roberto;
Grisoni, Francesca;
Sieber, Stephan A.

Publication type:

Article

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

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1812-1

By:

Rojas, Cristian;
Ballabio, Davide;
Consonni, Viviana;
Tripaldi, Piercosimo;
Mauri, Andrea;
Todeschini, Roberto

Publication type:

Article