D-OPTIMAL DESIGNS IN QSAR

Statistical design in principal properties based on D-optimality crite ria are particularly appropriate for selecting the most informative mo lecules to be synthesized and tested in the framework of QSAR studies. Selection by D-optimal designs are better than those based on fractio nal factorial designs since they allow one to reduce the number of req uired structures, to reduce polysubstitution, to exclude molecules too difficult to synthesize and to include molecules already available an d/or tested.