Toxicity prediction by a cheminformatic approach
Carlo Giuseppe Bertinetto, Celia Duce, Alessio Micheli, Roberto Solaro, Maria Rosaria Tinè · CINECA IRIS Institutial research information system (University of Pisa) · 2009
In this paper the advantages of predicting toxicity through QSAR analysis by direct and adaptive treatment of the molecular structure are discussed. This approach indeed allows for retaining the whole structural information and thus tackling the issue in a more flexible way. It is particularly suitable in new problems for which little or no background information is available