Interpretable correlation descriptors for quantitative structure-activity relationships

摘要

BackgroundThe topological maximum cross correlation (TMACC) descriptors are alignment-independent 2D descriptors for the derivation of QSARs. TMACC descriptors are generated using atomic properties determined by molecular topology. Previous validation (J Chem Inf Model 2007, >47: 626-634) of the TMACC descriptor suggests it is competitive with the current state of the art.