Use of the cambridge structural database to study non-covalent interactions: towards a knowledge base of intermolecular interactions

摘要

A knowledge of the preferred non-covalent interaction modes of molecules, through their functional substructures, is important to the design of novel bioactive molecules. Such knowledge permits us to model the interactions of putative bioactives at known binding sites, or to make inferences about binding site structure from the structures of known bioactives. Thus a protein-ligand complex can be described as an assembly of covalently bonded units or ions that is organised according to the diverse weak forces that govern non-covalent interactions: a phrase that accurately defines a supermolecule.