ABSTRACT
The 5D and 6D approaches were developed in the framework of a large research project on a “virtual laboratory” that can estimate in silico the harmful effects triggered by chemicals (including drugs) and their metabolites, in line with efforts regarding the limitation of animal experimentation [71,750] (https://www.biograf.ch). Most of the QSAR methods just presented only considered the ligands, without any information about the receptor (unless docking is carried out to rene the orientation of the ligand in the receptor-binding pocket). Apart from this exception, these models have an important limitation. Implicitly, the receptor is considered as a unique rigid average structure. This may potentially bias the ligand alignment (when this phase is needed).
