SPROUT, HIPPO AND CAESA - TOOLS FOR DE-NOVO STRUCTURE GENERATION AND ESTIMATION OF SYNTHETIC ACCESSIBILITY

Several components of a system for structure generation are now well d eveloped. HIPPO is a program that characterises a receptor binding sit e for potential target sites within the cavity that can be used in de novo design. The target sites include simple and complex hydrogen bond s, covalent bonds and bonds to metal ions. The SPROUT program for stru cture generation consists of two main components: the first is skeleto n generation, followed by atom substitution to convert the solution sk eletons to molecules. A new method of skeleton generation is presented here, where part skeletons are grown outwards from each target site. The part skeletons are then connected together to form solution skelet ons. Finally the CAESA program is described, that ranks the output fro m SPROUT according to ease of synthesis.