Quantum chemistry in QSAR : quantum chemical descriptors: use, benefits and drawbacks
Sofie Van Damme · Ghent University Academic Bibliography (Ghent University) · 2009
The elucidation of a set of chemical/physical properties modulating the relationship between the chemical structure and the pharmacological activity or other properties is of great interest to the industry. These relationships are known as quantitative structure activity relationships (QSAR) and could be used to predict activities/properties based solely on the chemical structure. In order to obtain adequate relationships, it is necessary to discover and use the particular set of molecular descriptors that adequately describe the activity to be predicted. Therefore, in this research, new informative molecular descriptors are sought. The electron density and its derived characteristics are investigated as molecular descriptors in predicting pharmacological activities/properties, assuming that the quantum chemical molecular descriptors carry important information about the pharmacological activity.