Fragment-based Shape Signatures: a new tool for virtual screening and drug discovery.

ABSTRACT: Since its introduction in 2003, the Shape Signatures method has been successfully applied in a number of drug design projects. Because it uses a ray-tracing approach to directly measure molecular shape and properties (as opposed to relying on chemical structure), it excels at scaffold hopping, and is extraordinarily easy to use. Despite its advantages, a significant drawback of the method has hampered its application to certain classes of problems; namely, when the chemical structures considered are large and contain heterogeneous ring-systems, the method produces descriptors that tend to merely measure the overall size of the molecule, and begin to lose selective power. To remedy this, the approach has been reformulated to automatically decompose compounds into fragments using ring system

SUBMITTER: Zauhar RJ 

PROVIDER: S-EPMC3880490 | biostudies-literature | 2013 Dec

REPOSITORIES: biostudies-literature