Bertinetto, C: Prediction of Molecular Properties by Recursi

In the past few years, a novel approach in cheminformatics for the Quantitative Structure-Property Relationship (QSPR) analysis of physical, chemical and biological properties of chemical compounds was developed at the University of Pisa. This methodology is based on the direct treatment of molecular structure, without using numerical descriptors, and employs recursive neural networks. In subsequent studies it was successfully used to predict various properties of different classes of compounds. It is a promising tool in the evaluation of exist ...