Structure-activity relationship of Ca2+ channel blockers: A study using conformational analysis and chemometric methods. - Laura Belvisi; S. Brossa; Aldo Salimbeni; Carlo Scolastico; Roberto Todeschini (J. Comput. Aided Mol. Des., 1991)

Pharmacophore identification by molecular modeling and chemometrics: The case of HMG-CoA reductase inhibitors. - U. Cosentino; G. Moro; D. Pitea; S. Scolastico; Roberto Todeschini; Carlo Scolastico (J. Comput. Aided Mol. Des., 1992)

The data analysis handbook. - Ildiko E. Frank; Roberto Todeschini (North-Holland, 1994)

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 (J. Comput. Aided Mol. Des., 1994)

MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids. - Gianpaolo Bravi; Emanuela Gancia; Paolo Mascagni; Monica Pegna; Roberto Todeschini; Andrea Zaliani (J. Comput. Aided Mol. Des., 1997)

Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors, 1. Theory of the Novel 3D Molecular Descriptors. - Viviana Consonni; Roberto Todeschini; Manuela Pavan (J. Chem. Inf. Comput. Sci., 2002)

Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors, 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies. - Viviana Consonni; Roberto Todeschini; Manuela Pavan; Paola Gramatica (J. Chem. Inf. Comput. Sci., 2002)

Virtual Computational Chemistry Laboratory - Design and Description. - Igor V. Tetko; Johann Gasteiger; Roberto Todeschini; Andrea Mauri 002; David J. Livingstone; Peter Ertl; Vladimir A. Palyulin; Eugene V. Radchenko; Nikolai S. Zefirov; Alexander S. Makarenko; Vsevolod Yu. Tanchuk; Volodymyr V. Prokopenko (J. Comput. Aided Mol. Des., 2005)

Characterization of DNA Primary Sequences by a New Similarity/Diversity Measure Based on the Partial Ordering. - Roberto Todeschini; Viviana Consonni; Andrea Mauri 002; Davide Ballabio (J. Chem. Inf. Model., 2006)

Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection. - Igor V. Tetko; Iurii Sushko; Anil Kumar Pandey; Hao Zhu 012; Alexander Tropsha; Ester Papa; Tomas Öberg; Roberto Todeschini; Denis Fourches; Alexandre Varnek (J. Chem. Inf. Model., 2008)

Comments on the Definition of the Q2 Parameter for QSAR Validation. - Viviana Consonni; Davide Ballabio; Roberto Todeschini (J. Chem. Inf. Model., 2009)

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. - Iurii Sushko; Sergii Novotarskyi; Robert Körner; Anil Kumar Pandey; Artem Cherkasov; Jiazhong Li; Paola Gramatica; Katja Hansen; Timon Schroeter; Klaus-Robert Müller; Lili Xi; Huanxiang Liu; et al. (J. Chem. Inf. Model., 2010)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. - Iurii Sushko; Sergii Novotarskyi; Robert Körner; Anil Kumar Pandey; Matthias Rupp; Wolfram Teetz; Stefan Brandmaier; Ahmed Abdelaziz; Volodymyr V. Prokopenko; Vsevolod Yu. Tanchuk; Roberto Todeschini; Alexandre Varnek; et al. (J. Comput. Aided Mol. Des., 2011)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. - Iurii Sushko; Anil Kumar Pandey; Sergii Novotarskyi; Robert Körner; Matthias Rupp; Wolfram Teetz; Stefan Brandmaier; Ahmed Abdelaziz; Volodymyr V. Prokopenko; Vsevolod Yu. Tanchuk; Roberto Todeschini; Alexandre Varnek; et al. (J. Cheminformatics, 2011)

The j-index: a new bibliometric index and multivariate comparisons between other common indices. - Roberto Todeschini (Scientometrics, 2011)

Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets. - Roberto Todeschini; Viviana Consonni; Hua Xiang; John D. Holliday; Paolo Massimo Buscema; Peter Willett 002 (J. Chem. Inf. Model., 2012)

Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions. - Faizan Sahigara; Davide Ballabio; Roberto Todeschini; Viviana Consonni (J. Cheminformatics, 2013)

Quantitative Structure-Activity Relationship Models for Ready Biodegradability of Chemicals. - Kamel Mansouri; Tine Ringsted; Davide Ballabio; Roberto Todeschini; Viviana Consonni (J. Chem. Inf. Model., 2013)

QSAR biodegradation. - Kamel Mansouri; Tine Ringsted; Davide Ballabio; Roberto Todeschini; Viviana Consonni (UCI Machine Learning Repository, 2013)

N3 and BNN: Two New Similarity Based Classification Methods in Comparison with Other Classifiers. - Roberto Todeschini; Davide Ballabio; Matteo Cassotti; Viviana Consonni (J. Chem. Inf. Model., 2015)

Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems. - Andrea Mauri 002; Davide Ballabio; Roberto Todeschini; Viviana Consonni (J. Cheminformatics, 2016)

Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models. - Roberto Todeschini; Davide Ballabio; Francesca Grisoni (J. Chem. Inf. Model., 2016)

QSAR fish toxicity. - Davide Ballabio; Matteo Cassotti; Viviana Consonni; Roberto Todeschini (UCI Machine Learning Repository, 2019)

QSAR aquatic toxicity. - Davide Ballabio; Matteo Cassotti; Viviana Consonni; Roberto Todeschini (UCI Machine Learning Repository, 2019)

Effectiveness of molecular fingerprints for exploring the chemical space of natural products. - Davide Boldini; Davide Ballabio; Viviana Consonni; Roberto Todeschini; Francesca Grisoni; Stephan A. Sieber (J. Cheminformatics, 2024)