Introducing Parameter-Free Linear Relationship (PFLR) for 3D QSAR
The generalization of the DIIS interpolation scheme, used mostly in quantum chemistry, allows parameter-free prediction of molecular properties if a linear relation holds with the descriptors or scores. The novel interpolation scheme was implemented for the purpose of QSAR predictions based on 3D descriptors. The automatic, common or pairwise, overlay of molecules is carried out using our pharmacophore-based procedure. Flexible molecules are currently treated via choosing the active conformers through building multiple models lead by selected conformers of the most active compounds.