On Flexible Fitting Using The Molecular Similarity Index. A neural network analysis for antileishmaniasis compounds
Carlos Alberto Montanari, Michael S. Tute · Quantitative Structure-Activity Relationships · 1997
Abstract Pentamidine analogues bind to the minor groove by using the pharmacophoric conformation as being isohelical do DNA. A QSAR model has disclosed three physiochemical descriptors as being important for such compounds against Leishmania mexicana amazonensis: Clog P, electrotopological index and Carbo similarity index. A comparison of the QSAR equation derived from multiple regression analysis, MRA, and the one from neural network analysis, NN, shows the latter to be of higher significance.