SPROUT - 3D STRUCTURE GENERATION USING TEMPLATES

SPROUT is a computer program for the rational design of molecules for a range of applications in molecular recognition. Molecular graphs are built in a stepwise fashion by subgraph addition. Several heuristics are being explored to restrict the combinatorial explosion that is inherent in structure generation. These include the use of generalized molecular fragments, called templates, as building blocks. Structure generation consists of two stages: (i) the generation of skeletons from templates that satisfy steric constraints and (ii) the substitution of heteroatoms into skeletons to produce molecules that satisfy other constraints such as electrostatics. The choice and definition of the templates and template joining rules are described together with a description of the atom substitution process.