摘要：

A new molecular descriptor, the topological torsion (TT), is described for use in statistical SAR studies. The TT consists of four consecutively bonded non-hydrogen atoms along with the number of non-hydrogen branches. This descriptor is essentially the topological analogue of the basic conformational element, the torsion angle. A comparative study of this descriptor and the atom-pair descriptor (Carhart, R. E.; Smith, D. H.; Venkataraghavan, R. J. Chem. Inf. Comput. Sci. 1985, 25, 64-73) using the trend vector and similarity probe methods is presented. These methods are described in detail in Carhart et al. The atom-pair and TT descriptors capture and magnify distinct aspects of molecular topology; judicious use of both of these descriptors could significantly enhance the hit rate in routine screening programs in the pharmaceutical industry.

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