title: Relational database driven two-dimensional chemical graph analysis.
abstract: This manuscript presents a method for pre-computing and storing molecular features or ''scaffolds'' that can be used for rapid clustering of diverse compound sets within the context of a relational database based on hierarchies of scaffold structures. In addition, a method for rapid structure-based profiling of a large compound collection is demonstrated. Pre-organizing compounds by shared structural features in this way facilitates the merger of chemical features and biological data within a relational database.
authors.affiliation: Kalypsys Inc., 10420 Wateridge Circle, San Diego, CA 92121, USA. swilkens@kalypsys.com
authors.forename: Steven J
authors.initials: SJ
authors.lastname: Wilkens
mesh_terms: D003196:Computer Graphics; D019992:Databases as Topic; D004353:Drug Evaluation, Preclinical / Q000379:methods; D008958:Models, Molecular; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*
chemical_list: D009930:Organic Chemicals