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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) |