Now publushed on Integrated Environmental Assessment and Management a paper on structural alerts for the identification of bioaccumulative compounds, check it out here. Data and a KNIME workflow to apply the proposed decision system based on structural alerts are available for download.
Now publushed on Protein & Peptide Letters a paper on QSAR models for the prediction of the bioactivity of ACE-inhibitor peptides, check it out here.
A new version of the PCA toolbox (for MATLAB) is now available for download. This is a collection of MATLAB modules for calculating unsupervised multivariate models for data structure analysis: Principal Component Analysis (PCA), Multidimensional Scaling (MDS) and Cluster Analysis. In this new release, the graphical interface has been improved. Now forms with plots can be resized, classes can be loaded both as numerical or string arrays, visualisation of class potential in the score plots was added. Have fun!
The European Commission’s Joint Research Centre (JRC) is organising a JRC Summer School on “Non-Animal Approaches in Science: Challenges and Future Directions”, to be held from 21 to 24 May 2019 at the JRC site in Ispra (Italy).
A new version of the Classification toolbox (for MATLAB) is now available for download. The Classification toolbox for MATLAB is a collection of MATLAB modules for calculating classification (supervised pattern recognition) multivariate models: Discriminant Analysis, Partial Least Square Discriminant Analysis (PLSDA), Classification trees (CART), K-Nearest Neighbors (kNN), class modeling Potential Functions (Kernel Density Estimators), Support Vector Machines (SVM), Unequal class models (UNEQ) and Soft Independent Modeling of Class Analogy (SIMCA). In this new release, the graphical interface has been improved. Now forms with plots can be resized and classes can be loaded both as numerical or string arrays. Have fun!
|Prof. Roberto Todeschini is guest editor of the special issue “QSAR and Chemoinformatics Tools for Modeling” for the International Journal of Molecular Science. More details here.|
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Workshop italiano di chemiometria, 25-27 Febbraio 2019, Bergamo (Italia)
XXVII Congresso Nazionale della divisione di Chimica Analitica della Società Chimica Italiana, 16-20 Settembre 2018, Bologna (Italia)
|“Bella e Potente: La chimica dagli inizi del Novecento ai giorni nostri” by Luigi Cerruti (Editori Riuniti University Press) outlines the history of chemistry of the last century until now. Two pages of the book are dedicated to our research group for the fundamental role played in the field of molecular descriptors. [read more…]|