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QSARs with Orthogonal Descriptors on Psychotomimetic Phenylalkylamines by Maria Mracec; Sorel Muresan; Mircea Mracec; Zeno Simon; Gábor Náray‐Szabó is a Chemistry article available to read on EtoBox.
What is QSARs with Orthogonal Descriptors on Psychotomimetic Phenylalkylamines about?
## Abstract Multiple linear regressions have been obtained for 49 psychotomimetic phenylalkylamines. The MTD method has been applied and the MTD parameter was used as steric descriptor. The energy of the lowest unoccupied molecular orbital and the net charges on the phenyl ring atoms (from AMI calculations) have been used as electronic descriptors and logP~ow~, or average electrostatic field as lipophilicity descriptor. Hall and Kier electrotopological state indices were also tested. The descriptors have been scaled to unit and orthogonalized by Randic method. The predictability of the regressions obtained from MTD method have been checked by a method similar to cross‐validation from CoMFA method. MTD has been identified as the dominant descriptor by Randic orthogonalization. The best model has been obtained with MTD and electrotopological state indices, showing the importance of the steric and electronic properties for the interaction at the receptor site level.
Who reads QSARs with Orthogonal Descriptors on Psychotomimetic Phenylalkylamines?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Maria Mracec; Sorel Muresan; Mircea Mracec; Zeno Simon; Gábor Náray‐Szabó
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley (ISSN 1611-020X)
- Published
- 1997
- Language
- EN
- Field
- Chemistry (Physical Sciences)