D‐Optimal Designs in QSAR
Massimo Baroni, Sérgio Clementi, Gabriele Cruciani, Nouna Kettaneh‐Wold, Svante Wold · Quantitative Structure-Activity Relationships · 1993
Abstract Statistical design in principal properties based on D‐optimality criteria are particularly appropriate for selecting the most informative molecules to be synthesized and tested in the framework of QSAR studies. Selection by D‐optimal designs are better than those based on fractional factorial designs since they allow one to reduce the number of required structures, to reduce polysubstitution, to exclude molecules too difficult to synthesize and to include molecules already available and/or tested.