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618. COMPARE-CONFORMER
by István Kolossvary and Wayne C. Guida,
Pharmaceuticals Division, CIBA-GEIGY Corporation,
Summit, New Jersey 07901
This program enables the user to compare a collection
of different molecular structures. These structures
must be in the MacroModel format (MMOD) and may or may
not have been previously energy optimized. The
comparison which is performed is based on distance or
torsional-angle variations in the molecular structures.
This program is intended for drug design purposes for
locating conformers of different structures having key
pharmacophoric substituents in the same relative
spatial orientation. Identification of such "matching"
conformations from a series of compounds, all of which
possess activity toward the same receptor, should serve
as a first step in determining the bioactive conformers
within the series. Matching of these structures based
on electrostatic potentials or gradients calculated
relative to their Van der Waals surfaces etc. may also
be necessary as an adjunct toward rationalization of
their three-dimensional structure versus activity.
NOTE:To obtain this system one must sign a simple
Use Agreement and return it with the order. A
blank Use Agreement accompanies this Bulletin.
NOTE:This system was developed in a VAX
environment and will be delivered in VAX COPY
format under usual circumstances. Variations may
be requested.
Lines of Code: 3347
C (VAX/VMS)
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