Search Results - "Consonni, Viviana"

Comparison of different approaches to define the applicability domain of QSAR models by Sahigara, Faizan, Mansouri, Kamel, Ballabio, Davide, Mauri, Andrea, Consonni, Viviana, Todeschini, Roberto

“…One of the OECD principles for model validation requires defining the Applicability Domain (AD) for the QSAR models. This is important since the reliable…”
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In Silico Prediction of Cytochrome P450-Drug Interaction: QSARs for CYP3A4 and CYP2C9 by Nembri, Serena, Grisoni, Francesca, Consonni, Viviana, Todeschini, Roberto

“…Cytochromes P450 (CYP) are the main actors in the oxidation of xenobiotics and play a crucial role in drug safety, persistence, bioactivation, and…”
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Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets by Todeschini, Roberto, Consonni, Viviana, Xiang, Hua, Holliday, John, Buscema, Massimo, Willett, Peter

“…This paper reports an analysis and comparison of the use of 51 different similarity coefficients for computing the similarities between binary fingerprints for…”
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Parsimonious Optimization of Multitask Neural Network Hyperparameters by Valsecchi, Cecile, Consonni, Viviana, Todeschini, Roberto, Orlandi, Marco Emilio, Gosetti, Fabio, Ballabio, Davide

“…Neural networks are rapidly gaining popularity in chemical modeling and Quantitative Structure–Activity Relationship (QSAR) thanks to their ability to handle…”
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QSAR models for bioconcentration: Is the increase in the complexity justified by more accurate predictions? by Grisoni, Francesca, Consonni, Viviana, Villa, Sara, Vighi, Marco, Todeschini, Roberto

“…•We collected experimental BCF data for 1056 compounds.•BCF data were used to compare 4 KOW based equations with 5 complex QSAR models.•For each complex model,…”
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Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data by Consonni, Viviana, Gosetti, Fabio, Termopoli, Veronica, Todeschini, Roberto, Valsecchi, Cecile, Ballabio, Davide

“…Mass spectrometry (MS) is widely used for the identification of chemical compounds by matching the experimentally acquired mass spectrum against a database of…”
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The Kohonen and CP-ANN toolbox: A collection of MATLAB modules for Self Organizing Maps and Counterpropagation Artificial Neural Networks by Ballabio, Davide, Consonni, Viviana, Todeschini, Roberto

“…Kohonen maps (or Self Organizing Maps, SOMs) and Counterpropagation Artificial Neural Networks are two of the most popular Neural Networks proposed in…”
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Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity by Grisoni, Francesca, Merk, Daniel, Consonni, Viviana, Hiss, Jan A., Tagliabue, Sara Giani, Todeschini, Roberto, Schneider, Gisbert

“…Natural products offer unexplored molecular frameworks for the development of chemical leads and innovative drugs. However, the structural complexity of…”
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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 by Gosetti, Fabio, Consonni, Viviana, Ballabio, Davide, Orlandi, Marco Emilio, Amodio, Angelo, Valeria Picci, Maria, Visentin, Marco, Termopoli, Veronica

“…According to the 2021 World Drug Report, around 275 million people use drugs of abuse, and 36 million people suffer from addiction, fostering a thriving market…”
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Effectiveness of molecular fingerprints for exploring the chemical space of natural products by Boldini, Davide, Ballabio, Davide, Consonni, Viviana, Todeschini, Roberto, Grisoni, Francesca, Sieber, Stephan A.

“…Natural products are a diverse class of compounds with promising biological properties, such as high potency and excellent selectivity. However, they have…”
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Quantitative structure–activity relationships to predict sweet and non-sweet tastes by Rojas, Cristian, Ballabio, Davide, Consonni, Viviana, Tripaldi, Piercosimo, Mauri, Andrea, Todeschini, Roberto

“…The aim of this work was the calibration and validation of mathematical models based on a quantitative structure–activity relationship approach to discriminate…”
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A QSTR-Based Expert System to Predict Sweetness of Molecules by Rojas, Cristian, Todeschini, Roberto, Ballabio, Davide, Mauri, Andrea, Consonni, Viviana, Tripaldi, Piercosimo, Grisoni, Francesca

“…This work describes a novel approach based on advanced molecular similarity to predict the sweetness of chemicals. The proposed Quantitative Structure-Taste…”
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Prediction of Acute Aquatic Toxicity toward Daphnia Magna by using the GA-kNN Method by Cassotti, Matteo, Ballabio, Davide, Consonni, Viviana, Mauri, Andrea, Tetko, Igor V., Todeschini, Roberto

“…In this study, a QSAR model was developed from a data set consisting of 546 organic molecules, to predict acute aquatic toxicity toward Daphnia magna. A…”
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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 by Termopoli, Veronica, Consonni, Viviana, Ballabio, Davide, Todeschini, Roberto, Orlandi, Marco, Gosetti, Fabio

“…The study concerns the photodegradation of the antidepressant escitalopram (ESC), the S-enantiomer of the citalopram raceme, both in ultrapure and surface…”
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Condensed Phase Membrane Introduction Mass Spectrometry: A Direct Alternative to Fully Exploit the Mass Spectrometry Potential in Environmental Sample Analysis by Termopoli, Veronica, Piergiovanni, Maurizio, Ballabio, Davide, Consonni, Viviana, Cruz Muñoz, Emmanuel, Gosetti, Fabio

“…Membrane introduction mass spectrometry (MIMS) is a direct mass spectrometry technique used to monitor online chemical systems or quickly quantify trace levels…”
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Towards global QSAR model building for acute toxicity: Munro database case study by Chavan, Swapnil, Nicholls, Ian A, Karlsson, Björn C G, Rosengren, Annika M, Ballabio, Davide, Consonni, Viviana, Todeschini, Roberto

“…A series of 436 Munro database chemicals were studied with respect to their corresponding experimental LD50 values to investigate the possibility of…”
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Assessing the validity of QSARs for ready biodegradability of chemicals: an applicability domain perspective by Sahigara, Faizan, Ballabio, Davide, Todeschini, Roberto, Consonni, Viviana

“…Several classical and two recently proposed Applicability Domain (AD) approaches were implemented on a set of three classification models retrieved from a…”
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Expanding Antineoplastic Drugs Surface Monitoring Profiles: Enhancing of Zwitterionic Hydrophilic Interaction Methods by Dugheri, Stefano, Mucci, Nicola, Squillaci, Donato, Bucaletti, Elisabetta, Cappelli, Giovanni, Trevisani, Lucia, Valsecchi, Cecile, Consonni, Viviana, Gosetti, Fabio, Ballabio, Davide, Arcangeli, Giulio

“…Antineoplastic drugs are a wide and heterogeneous group of substances that, as universally known, can cause highly severe toxic effects to whoever is exposed…”
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Publisher Correction: Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity by Grisoni, Francesca, Merk, Daniel, Consonni, Viviana, Hiss, Jan A., Tagliabue, Sara Giani, Todeschini, Roberto, Schneider, Gisbert

“…The original PDF and HTML versions of this Article contained errors in Eqs. (4) and (6). In Eq. (4), the not equal symbol displayed incorrectly as #, and in…”
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Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors by Consonni, Viviana, Todeschini, Roberto, Pavan, Manuela

“…Novel molecular descriptors based on a leverage matrix similar to that defined in statistics and usually used for regression diagnostics are presented. This…”
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