3D-QSPR

Puri, S., J. S. Chickos, and W. J. Welsh. 2003. Three-dimensional quantitative structure-property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs) Enthalpies of fusion and their application to estimates of enthalpies of sublimation and aqueous solubilities.J. Chem. Inf. Comput. Sd3 55-62. 

A dataset comprised of 129 molecules, 100 Sanofi-Aventis proprietary compounds and 29 publicly available compounds, was studied in order to obtain a 3D quantitative structure-property relationship (3D-QSPR) model able to identify the structural features that a molecule should possess in order to be recognized as a substrate of Pgp. All the chosen compounds have an efflux ratio in a Caco-2 assay greater than one, which normally implies that the molecules are Pgp substrates. 

The starting dataset used to develop the 3D quantitative structure property relationship (3D-QSPR) model consisted of 370 commercially available compounds. Activity data and 2D structures were retrieved from the Cerep database [18]. Inhibition of CYP 3A4 was reported as inhibition of the formation of 6y9-hydroxy-tes-tosterone [19]. Ketoconazole was used as reference compound so that all values are expressed as percentages. The log of the normalized CYP3A4 inhibition per-... 

D descriptors), the 3D structure, or the molecular surface (3D descriptors) of a structure. Which kind of descriptors should or can be used is primarily dependent on the si2e of the data set to be studied and the required accuracy for example, if a QSPR model is intended to be used for hundreds of thousands of compounds, a somehow reduced accuracy will probably be acceptable for the benefit of short processing times. Chapter 8 gives a detailed introduction to the calculation methods for molecular descriptors. 

Zaliani, A. and Gancia, E. (1999). MS-WHIM Scores for Amino Acids A New 3D-Description for Peptide QSAR and QSPR Studies. J.ChemJnf.Comput.ScL, 39, 525-533. 

Consonni, V., Todeschini, R., Pavan, M. and Gramatica, P. (2002b) Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. Part 2. Application of the novel 3D molecular descriptors to QSAR/QSPR studies./. Chem. Inf Comput. Sci., 42, 693-705. 

Estrada, E. and Molina, E. (2001a) 3D connectivity indices in QSPR/QSAR studies. /. Chem. Inf. Comput. Sci., 41, 791-797. 

Ivanciuc O. 3D QSAR models. In Diudea MV ed. QSPR/QSAR Studies by Molecular Descriptors. Huntington NY Nova Science Publishers, 2001 233-280. 

---