| Literature DB >> 8440755 |
R Nilakantan1, N Bauman, R Venkataraghavan.
Abstract
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.Mesh：
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Year: 1993 PMID： 8440755 DOI： 10.1021/ci00011a012
Source DB: PubMed Journal: J Chem Inf Comput Sci ISSN： 0095-2338