This publication was the outcome of a great collaborative project for the identification of Androgen Receptor Activity through machine learning and consensus analysis, check it out: Mansouri, K. et al. (2020) CoMPARA : Collaborative Modeling Project for Androgen Receptor Activity. Environmental Health Perspectives, 128, 027002 [link]
News
Geographical identification of Chianti red wines
This scientific publication was the outcome of a long collaboration with Ruffino, check it out: Bronzi, B., Brilli, C., Beone, G.M., Fontanella, M.C., Ballabio, D., Todeschini, R., Consonni, V., Grisoni, F., Parri, F., Buscema, M. (2020), Geographical identification of Chianti red wine based on ICP-MS element composition, Food Chemistry, 315, 126248 [link]
Available PhD position for Molecular Modeling and Virtual Screening
Available PhD position for Molecular Modeling and Virtual Screening for Rational Design of Tubulin-Protein Interaction Modulators at TubInTrain (European Joint Doctorate on chemistry and biology). For further info: https://www.tubintrain.eu/phd-project-esr2/
Prof. Todeschini valedictory lecture
The valedictory lecture of Prof. Todeschini will take place on monday 16th of december 2019, 10:30, room U3-01 (building U3 – Università degli Studi di Milano – Bicocca): “Una vita per la ricerca, la ricerca di una vita” [link]
Classification toolbox for MATLAB: new release
In this new release (5.4), class modelling methods (SIMCA, Potential Functions – Kernel Density Estimators, UNEQ) can now be calculated on a specific target class. The toolbox can be downloaded here.
23rd EuroQSAR
The 23rd EuroQSAR Symposium, entitled “Integrative Data-Intensive Approaches to Drug Design” will take place in Barcelona, September 20-24, 2020: https://www.euroqsar2020.org/
Kohonen and CPANN toolbox for MATLAB: new release
In this new release, batch training has been optimised and now it is faster than previous versions (computational time has been decreased on about 60%). RMSE (squared residuals between sampels and weights of winning neurons) and the average changing of the topological distance between previous and updated winning neurons can be plotted as a function of epochs during training.
The toolbox can be downloaded here.
Prof. Todeschini awarded with Medaglia Canneri
Durante l’Assemblea dei Soci della Divisione di Chimica Analiticadella Società Chimica Italiana è stata conferita al Prof. Roberto Todeschini la Medaglia Canneri in riconoscimento del suo contributo allo sviluppo e alla divulgazione della chemiometria.
QSAR models to predict Acute Oral Toxicity
Our latest publication on QSAR models to predict Acute Oral Toxicity: D. Ballabio, F. Grisoni, V. Consonni, R. Todeschini (2019), Integrated QSAR models to predict acute oral systemic toxicity, Molecular Informatics, 38, 1800124 [link]. Data and code to reproduce models availbale here!
Deep Ranking Analysis by Power Eigenvectors (DRAPE)
New publication: Deep Ranking Analysis by Power Eigenvectors (DRAPE): A wizard for ranking and multi-criteria decision making, have a look here!