Comparison Data Sets for Benchmarking QSAR Methodologies in Lead Optimization
Ruchi R. Mittal, Ross Allan McKinnon, Michael Joseph Sorich · Journal of Chemical Information and Modeling · 2009
2D and 3D QSAR techniques are widely used in lead optimization-like processes. A compilation of 40 diverse data sets is described. It is proposed that these can be used as a common benchmark sample for comparisons of QSAR methodologies, primarily in terms of predictive ability. Use of this benchmark set will be useful for both assessment of new methods and for optimization of existing methods.