Have a look to our latest publication: Grisoni, F., Consonni, V., Ballabio, D. (2019) Machine Learning Consensus to Predict the Binding to the Androgen Receptor within the CoMPARA project. Journal of chemical information and modeling, 59, 1839-1848 [link]
Data related to these models are available for download.
New chapter: Recent advances in High-Level Fusion Methods to classify multiple analytical chemical data (published in in Data Fusion Methodology and Applications, Elsevier).
Have a look!!!
Glad our publication is now availale: On the misleading use of Q2F3 for QSAR model comparison, Molecular Informatics (2019), 38, 1800029. Have a look!
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.