TOPS-MODE and DRAGON Descriptors in QSAR. 1. Skin Permeation #
BioChem Press, Maykel Pérez González, Aliuska Morales Helguera, Yanisleidy Morales · 2004
Motivation. The TOPological Sub–Structural MOlecular DEsign (TOPS–MODE) approach has been applied to the study of the permeability coefficient of various compounds through human skin. A model with good statistical parameters was developed (R 2 = 0.938, S = 0.24, F = 151.06) with the use of the mentioned approach for the 37 organic compounds used in the training set. In contrast, none of nine different approaches, including the use of constitutional (R 2