title: TOPS-MODE versus DRAGON descriptors to predict permeability coefficients through low-density polyethylene.
abstract: The TOPological Sub-Structural MOlecular DEsign (TOPS-MODE) approach has been applied to the study of the permeability coefficient of various compounds through low-density polyethylene at 0 degrees C. A model able to describe more than 92% of the variance in the experimental permeability of 38 organic compounds was developed with the use of the mentioned approach. In contrast, none of eight different approaches, including the use of constitutional, topological, BCUT, 2D autocorrelations, geometrical, RDF, 3D Morse, and GETAWAY descriptors was able to explain more than 75% of the variance in the mentioned property with the same number of descriptors. In addition, the TOPS-MODE approach permitted to find the contribution of different fragments to the permeability coefficients, giving to the model a straightforward structural interpretability.
authors.affiliation: Unit of Services, Experimental Sugar Cane Station Villa Clara-Cienfuegos, Ranchuelo, Cuba. mpgonzalez76@yahoo.es
authors.forename: Maykel
authors.initials: M
authors.lastname: Pérez González
authors.forename: Aliuska
authors.initials: A
authors.lastname: Morales Helguera
mesh_terms: D019295:Computational Biology / Q000379:methods; D003198:Computer Simulation; D016014:Linear Models; D008958:Models, Molecular; D015394:Molecular Structure; D010539:Permeability; D020959:Polyethylene / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D020959:Polyethylene