Nilakantan R, Bauman N, Venkataraghavan R
Lederle Laboratories, American Cyanamid Company, Pearl River, New York 10965.
J Chem Inf Comput Sci. 1993 Jan-Feb;33(1):79-85. doi: 10.1021/ci00011a012.
We present a method for the rapid quantitative shape match between two molecules or a molecule and a template, using atom triplets as descriptors. This technique can be used either as a rapid screen preceding the computationally expensive shape-based docking method developed by Kuntz and co-workers or as a stand-alone method to rank compounds in a large database for their fit to a shape template. The merits and limitations of this method are discussed in detail with examples.
