ChemTastesDB: database for molecular tastants

ChemTastesDB is a database that includes curated information of 2944 molecular tastants. For each molecule the following information is provided: name, PubChem CID, CAS registry number, canonical SMILES string, class taste. The molecular structure in the HyperChem (.hin) format of each chemical is provided. The database is now available on Zenodo: https://zenodo.org/record/5747393#.Yhnx8ujMKUk

Cecile Valsecchi PhD defense

Today Cecile Valsecchi successfully defended her PhD thesis: “Advancing the prediction of Nuclear Receptor modulators through machine learning methods”. She studied potential interactions between chemicals and nuclear receptors, with the dual purpose of developing in silico tools to search for new modulators and to identify possible endocrine disrupting chemicals.
Congrats! Really a great job!
If you are interested, the PhD thesis can be downloaded here: https://michem.unimib.it/download/phd-thesis/

Kohonen and CPANN Toolbox: new release 4.5 out!

A new release of the Kohonen and CPANN Toolbox (for Matlab) is now available! The toolbox is a collection of MATLAB modules for calculating Kohonen Maps and Counterpropagation Artificial Neural networs (CPANNs), Supervised Kohonen networks and XY-fused networks. In this new release, it is possible to have calculation on a GPU and RAM usage has been optimised to better deal with big data. The toolbox can be downloaded here.

Welcome to Veronica Termopoli

Welcome to Veronica Termopoli, new member of the Milano Chemometrics and QSAR Research Group! Veronica has a strong background on chromatography and she will give her introductory seminar “New instrumental and applicative approaches in LC-MS” at our department next wednesday november 10th, more info here.

Classification toolbox: new release!

A new release of the classification toolbox for MATLAB is now available: variance scaling and range scaling have been added as approaches for column pre-processing. Basic row pre-processing methods have been added (standard normal variate, multiplicatve scatter correction, first and second derivative). Savitzky-Golay smoothing can now be applied to analytical spectral data. The layout of the calculation menu has been simplified. Download the latest version here!

Kohonen and CPANN Toolbox: new release out!

A new release of the Kohonen and CPANN Toolbox (for Matlab) is now available! The toolbox is a collection of MATLAB modules for calculating Kohonen Maps and Counterpropagation Artificial Neural networs (CPANNs), Supervised Kohonen networks and XY-fused networks. In this new release, it is possible to have calculation on a GPU. This can be helpfull when dealing with big data. The toolbox can be downloaded here.

Kohonen and CPANN Toolbox: new release!

A new release of the Kohonen and CPANN Toolbox (for Matlab) is now available! The toolbox is a collection of MATLAB modules for calculating Kohonen Maps and Counterpropagation Artificial Neural networs (CPANNs), Supervised Kohonen networks and XY-fused networks. In this new release, the computational time for the calculation of SOMs has been significantly reduced. The toolbox can be downloaded here.