Similarity screening of molecular data sets.
Three-dimensional (3D)-database searches are now being widely applied to determine potential new active molecules. Many structural data sets obtained as a result of these searches are still large in size. In this paper we apply molecular similarity calculations as a rapid method to screen two such data sets. In the first investigation, synthetic candidates, produced as a result of a tendamistat beta-turn mimic search, were tested for their ability to imitate the beta-turn backbone. In the second study, structures extracted through a histamine pharmacophore query search were examined on the basis of their electronic similarity to histamine. Molecular similarity is shown to provide a rapid means of gaining insight into the composition of molecular data sets, with possible implications for future full 3D-database searches.
Good
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AC
Physical Chemistry Laboratory, Oxford University, U.K.
Hodgkin
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EE
Richards
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WG
D016208:Databases, Factual; D015195:Drug Design; D008968:Molecular Conformation; D015394:Molecular Structure; D012984:Software; D013329:Structure-Activity Relationship