New method for rapid characterization of molecular shapes: applications in drug design.
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.
Nilakantan
R
R
Lederle Laboratories, American Cyanamid Company, Pearl River, New York 10965.
Bauman
N
N
Venkataraghavan
R
R
D001665:Binding Sites; D016208:Databases, Factual; D015195:Drug Design; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D012985:Software Design
D008024:Ligands