Multi-task neural networks and molecular fingerprints to enhance compound identification from LC-MS/MS data, Molecules (2022), 27, 5827 [link]. Data to reproduce the results are available at our website: https://michem.unimib.it/download/data/lc-ms-ms-to-fingerprints-dataset/
QSAR for REACH
 |
Milano Chemometrics has been involved in several projects related to the use of QSAR for the REACH registration of chemicals. If you are interested in collaboration on these topics, read here. |
Molecular Descriptors Data Base
 |
The MOLE db – Molecular Descriptors Data Base is a free on-line database constituted of 1124 molecular descriptors calculated on 234773 molecules, released by Milano Chemometrics and QSAR Research Group: explore the MOLE db data base here! |
Download software and data
 |
Visit the download page, where you can find softwares, MATLAB toolboxes and datasets you can freely download: N3-BNN toolbox, PCA toolbox, Kohonen and CPANN toolbox, Classification toolbox, Applicability Domain toolbox, RSR toolbox for variable selection. |