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ArticlesPeer ReviewedFull Text
Comparison of Different Approaches to Define the Applicability Domain of QSAR Models
Author / Creator:Sahigara, Faizan ; Mansouri, Kamel ; Ballabio, Davide ; Mauri, Andrea ; Consonni, Viviana ; Todeschini, Roberto
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2012-04, Vol.17 (5), p.4791-4810
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ArticlesPeer ReviewedFull Text
Parsimonious Optimization of Multitask Neural Network Hyperparameters
Author / Creator:Valsecchi, Cecile ; Consonni, Viviana ; Todeschini, Roberto ; Orlandi, Marco Emilio ; Gosetti, Fabio ; Ballabio, Davide
Publisher:Basel: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2021-11, Vol.26 (23), p.7254
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ArticlesPeer ReviewedFull Text
Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data
Author / Creator:Consonni, Viviana ; Gosetti, Fabio ; Termopoli, Veronica ; Todeschini, Roberto ; Valsecchi, Cecile ; Ballabio, Davide
Publisher:Basel: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2022-09, Vol.27 (18), p.5827
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ArticlesPeer ReviewedFull Text
Effectiveness of molecular fingerprints for exploring the chemical space of natural products
Author / Creator:Boldini, Davide ; Ballabio, Davide ; Consonni, Viviana ; Todeschini, Roberto ; Grisoni, Francesca ; Sieber, Stephan A.
Publisher:Cham: Springer International Publishing
Journal title:Journal of cheminformatics, 2024-03, Vol.16 (1), p.35-35, Article 35
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ArticlesPeer ReviewedFull Text
From the Streets to the Judicial Evidence: Determination of Traditional Illicit Substances in Drug Seizures by a Rapid and Sensitive UHPLC-MS/MS-Based Platform
Author / Creator:Gosetti, Fabio ; Consonni, Viviana ; Ballabio, Davide ; Orlandi, Marco Emilio ; Amodio, Angelo ; Valeria Picci, Maria ; Visentin, Marco ; Termopoli, Veronica
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2022-12, Vol.28 (1), p.164
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ArticlesPeer ReviewedFull Text
Artificial Intelligence and Machine Learning Methods to Evaluate Cardiotoxicity following the Adverse Outcome Pathway Frameworks
Author / Creator:Viganò, Edoardo Luca ; Ballabio, Davide ; Roncaglioni, Alessandra
Publisher:Switzerland: MDPI AG
Journal title:Toxics (Basel), 2024-01, Vol.12 (1), p.87
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ArticlesPeer ReviewedFull Text
Enhanced Visualization and Interpretation of XMCD‐PEEM Data Using SOM‐RPM Machine Learning
Author / Creator:Wong, See Yoong ; Harmer, Sarah L. ; Gardner, Wil ; Schenk, Alex K. ; Ballabio, Davide ; Pigram, Paul J.
Publisher:Weinheim: John Wiley & Sons, Inc
Journal title:Advanced materials interfaces, 2023-12, Vol.10 (36), p.n/a
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ArticlesPeer ReviewedFull Text
Identification of Photodegradation Products of Escitalopram in Surface Water by HPLC-MS/MS and Preliminary Characterization of Their Potential Impact on the Environment
Author / Creator:Termopoli, Veronica ; Consonni, Viviana ; Ballabio, Davide ; Todeschini, Roberto ; Orlandi, Marco ; Gosetti, Fabio
Publisher:Basel: MDPI AG
Journal title:Separations, 2022-10, Vol.9 (10), p.289
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ArticlesPeer ReviewedFull Text
Condensed Phase Membrane Introduction Mass Spectrometry: A Direct Alternative to Fully Exploit the Mass Spectrometry Potential in Environmental Sample Analysis
Author / Creator:Termopoli, Veronica ; Piergiovanni, Maurizio ; Ballabio, Davide ; Consonni, Viviana ; Cruz Muñoz, Emmanuel ; Gosetti, Fabio
Publisher:Basel: MDPI AG
Journal title:Separations, 2023-02, Vol.10 (2), p.139
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ArticlesPeer ReviewedFull Text
Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study
Author / Creator:Chavan, Swapnil ; Nicholls, Ian ; Karlsson, Björn ; Rosengren, Annika ; Ballabio, Davide ; Consonni, Viviana ; Todeschini, Roberto
Publisher:Switzerland: MDPI AG
Journal title:International journal of molecular sciences, 2014-10, Vol.15 (10), p.18162-18174
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ArticlesPeer ReviewedFull Text
Exploring the Relationship between Polymer Surface Chemistry and Bacterial Attachment Using ToF‐SIMS and Self‐Organizing maps
Author / Creator:Wong, See Yoong ; Hook, Andrew L. ; Gardner, Wil ; Chang, Chien‐Yi ; Mei, Ying ; Davies, Martyn C. ; Williams, Paul ; Alexander, Morgan R. ; Ballabio, Davide ; Muir, Benjamin W. ; Winkler, David A. ; Pigram, Paul J.
Publisher:Weinheim: John Wiley & Sons, Inc
Journal title:Advanced materials interfaces, 2023-03, Vol.10 (9), p.n/a
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ArticlesPeer ReviewedFull Text
Expanding Antineoplastic Drugs Surface Monitoring Profiles: Enhancing of Zwitterionic Hydrophilic Interaction Methods
Author / Creator:Dugheri, Stefano ; Mucci, Nicola ; Squillaci, Donato ; Bucaletti, Elisabetta ; Cappelli, Giovanni ; Trevisani, Lucia ; Valsecchi, Cecile ; Consonni, Viviana ; Gosetti, Fabio ; Ballabio, Davide ; Arcangeli, Giulio
Publisher:Basel: MDPI AG
Journal title:Separations, 2022-02, Vol.9 (2), p.34
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ArticlesPeer ReviewedFull Text
Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions
Author / Creator:Sahigara, Faizan ; Ballabio, Davide ; Todeschini, Roberto ; Consonni, Viviana
Publisher:Cham: Springer International Publishing
Journal title:Journal of cheminformatics, 2013-05, Vol.5 (1), p.27-27, Article 27
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ArticlesPeer ReviewedFull Text
Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems
Author / Creator:Mauri, Andrea ; Ballabio, Davide ; Todeschini, Roberto ; Consonni, Viviana
Publisher:Cham: Springer International Publishing
Journal title:Journal of cheminformatics, 2016-09, Vol.8 (1), p.49-49, Article 49
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Book ChaptersFull Text
Authenticity and Chemometrics Basics
Author / Creator:Consonni, Viviana ; Todeschini, Roberto ; Gosetti, Fabio ; Ballabio, Davide
Publisher:United Kingdom: CRC Press
Journal title:Chemometrics and Authenticity of Foods of Plant Origin, 2023, p.9-35
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Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

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Parsimonious Optimization of Multitask Neural Network Hyperparameters

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

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

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From the Streets to the Judicial Evidence: Determination of Traditional Illicit Substances in Drug Seizures by a Rapid and Sensitive UHPLC-MS/MS-Based Platform

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Artificial Intelligence and Machine Learning Methods to Evaluate Cardiotoxicity following the Adverse Outcome Pathway Frameworks

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Enhanced Visualization and Interpretation of XMCD‐PEEM Data Using SOM‐RPM Machine Learning

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

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Condensed Phase Membrane Introduction Mass Spectrometry: A Direct Alternative to Fully Exploit the Mass Spectrometry Potential in Environmental Sample Analysis

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

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Exploring the Relationship between Polymer Surface Chemistry and Bacterial Attachment Using ToF‐SIMS and Self‐Organizing maps

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Expanding Antineoplastic Drugs Surface Monitoring Profiles: Enhancing of Zwitterionic Hydrophilic Interaction Methods

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

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

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Authenticity and Chemometrics Basics

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