Automated site-directed drug design: the concept of spacer skeletons for primary structure generation

摘要: This paper examines the problem of automated structure generation at specified binding sites. The objective is to obtain molecular graphs that span site and incorporate predicted ligand points their vertices. Three approaches are considered: brute-force techniques, subgraph addition spacer skeletons. Spacer skeletons assemblies subgraphs used reduce combinatorial problems a practicable level for future analysis. description restricted in two dimensions. Assemblies rings examined planarity by searching Cambridge Structural Database. Appropriate may then be fitted arrays points.