Roberto Todeschini

Computer Science · Physical Sciences

60h-index21.2kcitations340works16.82yr avg
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Research Topics

Computational Drug Discovery Methods(148), Spectroscopy and Chemometric Analyses(59), Analytical Chemistry and Chromatography(49), Advanced Chemical Sensor Technologies(24), Advanced Statistical Methods and Models(22)

Publications338 total

Photochemical degradation of the aromatic amine 4-(N,N-dimethylamino)benzonitrile: Triplet sensitisation, back reduction, and (quasi-)global modelling
Journal of environmental chemical engineering·2026Open Access
Application of QSRR models for predicting the retention times of plant food bioactive compounds
Journal of Chromatography A·2025· 1 citedOpen Access
Extended multivariate comparison of 68 cluster validity indices. A review
Chemometrics and Intelligent Laboratory Systems·2024· 29 citedOpen Access
Effectiveness of molecular fingerprints for exploring the chemical space of natural products
Journal of Cheminformatics·2024· 50 citedOpen Access
Kernel-based mapping of reliability in predictions for consensus modelling
Chemometrics and Intelligent Laboratory Systems·2024· 4 citedOpen Access
Effectiveness of molecular fingerprints for exploring the chemical space of natural products
2023· 3 citedOpen Access
Effectiveness of molecular fingerprints for exploring the chemical space of natural products
2023· 1 citedOpen Access
Classification-based machine learning approaches to predict the taste of molecules: A review
Food Research International·2023· 34 citedOpen Access
Contributors
Elsevier eBooks·2023
Multitask Learning for Quantitative Structure–Activity Relationships: A Tutorial
Computational methods in engineering & the sciences·2023· 2 cited
Chemical space and molecular descriptors for QSAR studies
Elsevier eBooks·2023· 8 cited
Authenticity and Chemometrics Basics
2022· 2 cited
Identification of Photodegradation Products of Escitalopram in Surface Water by HPLC-MS/MS and Preliminary Characterization of Their Potential Impact on the Environment
Separations·2022· 4 citedOpen Access
Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data
Molecules·2022· 6 citedOpen Access
Parsimonious Optimization of Multitask Neural Network Hyperparameters
Molecules·2021· 20 citedOpen Access
Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite
Environmental Health Perspectives·2021· 29 citedOpen Access
Nuclear receptor modulators: Catching information by machine learning
Biomedical Science and Engineering·2021Open Access
Nuclear receptor modulators: Catching information by machine learning
Biomedical Science and Engineering·2021Open Access
Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite
Environmental Health Perspectives·2021· 6 citedOpen Access
A MATLAB toolbox for multivariate regression coupled with variable selection
Chemometrics and Intelligent Laboratory Systems·2021· 49 citedOpen Access
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Frequent Co-authors

Viviana Consonni(27), Davide Ballabio(15), Paola Gramatica(12), Igor V. Tetko(7), Francesca Grisoni(7), Denis Fourches(6), Alexandre Varnek(6), Alexander Tropsha(6), Eugene Muratov(5), Andrea Mauri(5), Kamel Mansouri(5), Manuela Pavan(5), Gilles Marcou(4), Artem Cherkasov(3), Igor I. Baskin(3), Johann Gasteiger(3), Ann M. Richard(3), В. В. Прокопенко(3), Iurii Sushko(3), Anil Kumar Pandey(3)