Re: QSAR - new question on chirality descriptors

I can add the following study on chirality, where we used successfully
chemical similarity analysis to derive chirality descriptors.

Regards

Aldo

At 04:41 PM 9/10/2004, you wrote:
>NB: Unless you reset the To: line, your reply goes to the entire list
>---
>
>
>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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>
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Romualdo Benigni

Experimental and Computational Carcinogenesis Unit
Environment and Health Department
Dipartimento di Ambiente e connessa Prevenzione Primaria
Istituto Superiore di Sanita'
Viale Regina Elena 299
00161 Rome Italy

tel +39 06 4990 2579
fax +39 06 4938 7139
e-mail: rbenigni{=}iss.it