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| - Unsupervised 3D Ring Template Searching as an Ideas Generator for ScaffoldHopping: Use of the LAMDA, RigFit, and Field-Based Similarity Search (FBSS)Methods
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| - Crystal structures taken from the Cambridge Structural Database were used to build a ring scaffold databasecontaining 19 050 3D structures, with each such scaffold then being used to generate a centroid connectingpath (CCP) representation. The CCP is a novel object that connects ring centroids, ring linker atoms, andother important points on the connection path between ring centroids. Unsupervised searching in the scaffoldand CCP data sets was carried out using the atom-based LAMDA and RigFit search methods and the field-based similarity search method. The performance of these methods was tested with three different ringscaffold queries. These searches demonstrated that unsupervised 3D scaffold searching methods can findnot only the types of ring systems that might be retrieved in carefully defined pharmacophore searches(supervised approach) but also additional, structurally diverse ring systems that could form the startingpoint for lead discovery programs or other scaffold-hopping applications. Not only are the methods effectivebut some are sufficiently rapid to permit scaffold searching in large chemical databases on a routine basis.
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