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Molecular fingerprints for exploring the chemical space of natural products

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We evaluated the effectiveness of multiple types of fingerprints for representing the chemical space of natural substances. The code and data to reproduce the results are also available in the study: Boldini, D., Ballabio, D., Consonni, V., Todeschini, R., Grisoni, F., Sieber, S.A. (2024) Effectiveness of molecular fingerprints for exploring the chemical space of natural products, Journal of Cheminformatics 16, 35 (2024), https://doi.org/10.1186/s13321-024-00830-3

A new metric to assess the degree of accuracy of consensus predictions

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We proposed a new heuristic metric to assess the degree of accuracy of consensus predictions. It can assist the mapping of reliability in prediction and enhance the delineation of a safe zone, where consensus predictions are expected to have better accuracy. All details are available in the following publication, have a look! We also provide data and code to calculate it, here!

V. Consonni, R. Todeschini, M. Orlandi, D. Ballabio (2024) Kernel-based mapping of reliability in predictions for consensus modelling, Chemometrics and Intelligent Laboratory Systems 246, 105085, https://doi.org/10.1016/j.chemolab.2024.105085

Chemometrics to predict the taste of molecules

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We have published a comprehensive review on classification-based chemoemtric approaches to predict taste of molecules, have a look!

Rojas, C., Ballabio, D., Consonni, V., Suárez-Estrella, D., Todeschini, R. (2023) Classification-based machine learning approaches to predict the taste of molecules: a review. Food Research International, 171, 113036 [link]

Kohonen and CPANN toolbox: new release!

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A new release of the Kohonen and CPANN toolbox (4.6) is now available. In this release, GPU and CPU calculation has been improved. The Kohonen and CPANN toolbox for MATLAB is a collection of MATLAB modules for training Kohonen Maps (Self Organising Maps, SOMs), Counterpropagation Artificial Neural networs (CPANNs), Supervised Kohonen networks (SKN), XY-fused networks (XY-F). It can be downloaded here: https://michem.unimib.it/download/matlab-toolboxes/kohonen-and-cpann-toolbox-for-matlab/

Characterization of pyrite weathering with Raman hyperspectral imaging and chemometrics

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Here our latest poublication, which was the first product of the PhD project of Emmanuel Cruz in collaboration with the Laboratory for Provenance Studies (University of Milano-Bicocca), the Department of Analytical Chemistry (University of the Basque Country) and IKERBASQUE (Basque Society for the Promotion of Science):

Cruz Muñoz, E., Gosetti, F., Ballabio, D., Andò, S., Gómez-Laserna, O., Amigo, J.M., Garzanti, E. (2023) Characterization of pyrite weathering products by Raman hyperspectral imaging and chemometrics techniques. Microchemical Journal, 190, 108655 [link]