a quantiatative structure property relationship (qspr) treatment was used to a data set consisting of diverse 3-hydroxypyridine-4-one derivatives to relate the logarithmic function of octanol:water partition coefficients (denoted by log p o/w )  with theoretical molecular descriptors. evaluation of a test set of 6 compounds with the developed partial least squares (pls) model revealed that this...

In a previous paper the theory of the new molecular descriptors called GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) was explained. These descriptors have been proposed with the aim of matching 3D-molecular geometry, atom relatedness, and chemical information. In this paper prediction ability in structure-property correlations of GETAWAY descriptors has been tested extensively by anal...

in theoretical chemistry, molecular structure descriptors are used to compute properties of chemical compounds. among them wiener, szeged and detour indices play significant roles in anticipating chemical phenomena. in the present paper, we study these topological indices with respect to their difference number.

Table ESI1 List of top 20 molecular descriptors and the corresponding regression coefficient (RC) associated with promoting (positive RC) or preventing (negative RC) a particular defect for PLS models describing the total number of defects. Descriptors prefixed with ‘∆’ relate to the difference in the molecular descriptor of the monomer components, whereas non-prefixed descriptors relate to the...

The fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. In this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. So ,  a novel method for computing the new descriptors to construct a quantitative rela...

The quantitative structure-property relationship (QSPR) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. Molecular descriptors calculated from structure alone were used to represent molecular structures. A subset of the calculated descriptors selected using a genetic algorithm (GA) was used in the QSPR model development...