Re: QSAR - new question on chirality descriptors

Dear Prof. Torrens,

a) Optical rotations (+/-) can be predicted by using ab initio
calculations in Turbomole or Gaussian.

b) A. Tropsha published new topological descriptors for discriminating
chiral compounds at EuroQSAR in Istambul last week. Please contact to him!

Best regards,

Dr. András Borosy
Seniour Scientist
Delivery Systems, Fragrance Research
Givaudan Schweiz AG
Ueberlandstr. 138
8600 Dübendorf
Switzerland
tel: + 41-1-8242164
fax: +41-1-8242926
e-mail: andras.borosy*_*givaudan.com

Francisco Torrens <Francisco.Torrens^^^uv.es>
Sent by: qsar_society-admin[A]accelrys.com
09.09.2004 14:16
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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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