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Quantum chemistry in QSAR: quantum chemical descriptors: use, benefits and drawbacks

Sofie Van Damme (UGent)
(2009)
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(UGent)
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Abstract
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.
Keywords
Quantum Chemical Descriptors, 3D QSAR, 2D QSAR, quantum QSAR

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Citation

Please use this url to cite or link to this publication:

Chicago
Van Damme, Sofie. 2009. “Quantum Chemistry in QSAR: Quantum Chemical Descriptors: Use, Benefits and Drawbacks”. Ghent, Belgium: Ghent University. Faculty of Sciences.
APA
Van Damme, Sofie. (2009). Quantum chemistry in QSAR: quantum chemical descriptors: use, benefits and drawbacks. Ghent University. Faculty of Sciences, Ghent, Belgium.
Vancouver
1.
Van Damme S. Quantum chemistry in QSAR: quantum chemical descriptors: use, benefits and drawbacks. [Ghent, Belgium]: Ghent University. Faculty of Sciences; 2009.
MLA
Van Damme, Sofie. “Quantum Chemistry in QSAR: Quantum Chemical Descriptors: Use, Benefits and Drawbacks.” 2009 : n. pag. Print.
@phdthesis{698592,
  abstract     = {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.},
  author       = {Van Damme, Sofie},
  language     = {eng},
  pages        = {VIII, 265 + annexes},
  publisher    = {Ghent University. Faculty of Sciences},
  school       = {Ghent University},
  title        = {Quantum chemistry in QSAR: quantum chemical descriptors: use, benefits and drawbacks},
  url          = {http://lib.ugent.be/fulltxt/RUG01/001/339/554/RUG01-001339554\_2010\_0001\_AC.pdf},
  year         = {2009},
}