Re: QSAR - new question on chirality descriptors

Dear Prof.Francisco Torrens:

If you are interested in doing QSAR with structure descriptors, Alex
Tropsha and his group have demonstrated successful use of chirality indices
related to the molecular connectivity indices, as shown in the following
citations:

Shen, M. S., LeTiran, A., Xiao, Y., Kohn, H. and Tropsha, A. (2002) "QSAR
Analysis of Functionalized Amino Acid Anticonvulsant Agents Using k-Nearest
Neighbor and Simulated Annealing-PLS Methods.", J. Med. Chem. 45, 2811
2823.

Golbraikh, A., Bonchev, D., and Tropsha, A. (2002) "Novel Z/E-Isomerism
Descriptors Derived from Molecular Topology and Their Application to QSAR
Analysis", J. Chem. Inf. Comput. Sci. 42, 769-787.

Lowell H.Hall

At 02:16 PM 9/9/2004 +0200, you wrote:
>NB: Unless you reset the To: line, your reply goes to the entire list
>---
>
>Dear,
> I should appreciate if you answer me the following question:
> In order to do a QSAR on chiral compounds (e.g. barbiturates) and to
>include chirality, which chiral descriptor seems more interesting:
> a) experimental (+)/(-) deviation of the polarization plane, or
> b) "geometric" (R)/(S) IUPAC (Cahn-Ingold-Prelog) structure?
> Thank you for your attention,
> yours sincerely,
>
>--
>Prof. Dr. Francisco Torrens
>Institut Universitari de Ciencia Molecular
>Departament de Quimica Fisica
>Universitat de Valencia
>Dr. Moliner-50
>E-46100 Burjassot (Valencia)
>Spain
>Telephone: 34.963543182
>Fax: 34.963543156
>E-mail: Francisco.Torrens() uv.es
>
>
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Received on 2004-09-10 - 08:33 GMT