CAUTION: Popular "Benchmark" Data Sets Do Not Distinguish the Merits of 3D QSAR Methods


The quality of 3D QSAR models obtained using extremely simple descriptors was examined for nine popular data sets, including the well-known set of 31 steroids, which for 20 years has been the standard for benchmarking 3D QSAR methods. The atomic numbers of atoms coinciding with vertices of the molecular alignment as well as binary descriptors indicating the… (More)
DOI: 10.1021/ci9000508


4 Figures and Tables