Re: CCL:descriptors for the 'shape' and 'size' of molecules



 Norman Goldberg wrote:
 > Hello,
 >
 > I am looking for a simple (!?) method to describe the 'size' and
 > topology of a molecule.
 > The aim is to establish a correlation between experimentally observed
 > retention times (by liquid cromatography) and the 'shape' of several
 > pure hydrocarbons
 > (bigger species including 'disk' and umbrella-shaped molecules).
 >
 > I have no experience in this field of research, whatsoever, so any hints
 > or comments
 > would be appreciated.
 >
 > Many thanks in advance,
 >
 > Norman
 >
 This problem is similar to those in drug research: how to describe the shape
 of a molekule or substituent. One of the early approaches (I mean before
 CoMFA and 3DQSAR era) to this was the use of Verloop's sterimol
 parameters: these characterize the shape of the molecule. My program
 Mol2mol can calculate it. To know more about sterimol,
 contact www.compuchem.com/m2m1.htm, at the end of that page there
 is summary in nutshell about sterimol.
 best wishes
 Tamas Gunda
 of the molecule.
 > --
 > _____________________________________
 >
 > Dr. Norman Goldberg   (N.Goldberg : at : tu-bs.de)
 > Technische Universitaet Braunschweig
 > Institut fuer Organische Chemie
 > Hagenring 30
 > D-38106 Braunschweig (FRG)
 >
 > Tel.: +(0)531-391-5312
 > Fax : +(0)531-391-5388
 >
 > http://www.tu-bs.de/institute/org-chem/goldberg/WELCOME.htm
 >
 >
 >
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 ************************************************************************
    Dr Tamas E. Gunda                   phone: (+36-52) 316666-2479
    Research Group of Antibiotics       fax  : (+36-52) 310936
    L. Kossuth University               e-mail: tamasgunda : at : tigris.klte.hu
    POBox 36                            www.klte.hu/~gundat/gunda.htm
    H-4010 Debrecen
    Hungary
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