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 inh erent in structure generation. These include the use of generalized mo lecular fragments, called templates, as building blocks. Structure gen eration consists of two stages: (i) the generation of skeletons from t emplates that satisfy steric constraints and (ii) the substitution of heteroatoms into skeletons to produce molecules that satisfy other con straints such as electrostatics. The choice and definition of the temp lates and template joining rules are described together with a descrip tion of the atom substitution process.