Category: Journal of Cheminformatics

Evaluation of deep and shallow learning methods in chemogenomics for the prediction of drugs specificity

Benoit Playe and Veronique Stoven Edit "Evaluation of deep and shallow learning methods in chemogenomics for the prediction of drugs specificity"
Chemogenomics, also called proteochemometrics, covers a range of computational methods that can be used to predict protein–ligand interactions at large scales in the protein and chemical spaces. They differ fr...

Building attention and edge message passing neural networks for bioactivity and physical–chemical property prediction

M. Withnall, E. Lindelöf, O. Engkvist and H. Chen Edit "Building attention and edge message passing neural networks for bioactivity and physical–chemical property prediction"
Neural Message Passing for graphs is a promising and relatively recent approach for applying Machine Learning to networked data. As molecules can be described intrinsically as a molecular graph, it makes sense...