Towards an Experimental de Novo Design Protocol. The use of Protein Crystallography to Deconvolute Dynamic Combinatorial Processes

Preliminary experiments demonstrate that the results of dynamic combinatorial chemistry (DCC) processes can be deconvoluted using X-ray crystallography. The examples reported involve adduct formation between serine proteases, boric acid and a mixture of as many as eleven alcohols. Several DCC experiments are described and in each case X-ray crystallography provides a useful tool for product identification. These results demonstrate the assembly, selection and identification of products that form the basis of an experimental de novo drug design protocol.