Fast approaches for molecular polarizability calculations. 2007

Junmei Wang, and Xiang-Qun Xie, and Tingjun Hou, and Xiaojie Xu
Encysive Pharmaceuticals Inc., 7000 Fannin Street, Houston, TX 77030, USA. jwang@encysive.com

Molecular polarizability of a molecule characterizes the capability of its electronic system to be distorted by the external field, and it plays an important role in modeling many molecular properties and biological activities. In this paper, a set of fast empirical models have been developed to predict molecular polarizability using two types of approaches. The first type of approaches is based on Slater's rules of calculating the effective atomic nuclear shielding constants. The best model (model 1A) of this category has achieved an average unsigned error (AUE), root-mean square error (RMSE), and average percent error (APE) of 2.23 au, 3.29 au, and 2.77%, respectively. The second type of model is based on an additive hypothesis of molecular polarizability. Five models have been constructed using different schemes of atom types. The best model that applies 14 atom types, model 2e, achieves AUE, RMSE, and APE of 0.99 au, 1.48 au, and 1.24%, respectively. This performance is much better than those of the models purely based upon chemical composition (model 2A and the Bosque and Sales model), for which errors are about 2-fold higher. It is expected that both model 1A and model 2E will have broad applications in QSAR and QSPR studies.

UI MeSH Term Description Entries
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D015394 Molecular Structure The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds. Structure, Molecular,Molecular Structures,Structures, Molecular
D021281 Quantitative Structure-Activity Relationship A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds. Structure Activity Relationship, Quantitative,3D-QSAR,QSAR,QSPR Modeling,Quantitative Structure Property Relationship,3D QSAR,3D-QSARs,Modeling, QSPR,Quantitative Structure Activity Relationship,Quantitative Structure-Activity Relationships,Relationship, Quantitative Structure-Activity,Relationships, Quantitative Structure-Activity,Structure-Activity Relationship, Quantitative,Structure-Activity Relationships, Quantitative

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