New Tool for the Study of Structure—Activity Relationships in Three Dimensions
Arthur M. Doweyko · ACS symposium series · 1989
A three-dimensional computer-based approach has been developed which predictively models receptor or enzyme binding for molecules of widely different structural types. The method is based upon the intermediate conversion of molecules to points in space which embody both atomic character and partial binding values. The merging of data for a series of known inhibitors results in the construction of a HASL (Hypothetical Active Site Lattice) which serves to quantitatively and predictively model enzyme-inhibitor interaction. Details of the HASL methodology are discussed and the approach illustrated using E. coli dihydrofolate reductase inhibitors.