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Principle component analysis (PCA) for the training and test sets of hERG blockers. Independent variables included partition coefficient (AlogP), molecular weight (MW), hydrogen-bond donor (HBD), hydrogen-bond acceptor (HBA), rotatable bond number (RBN), number of rings (Num Rings), number of aromatic rings (Num Arom Rings) and molecular fractional polar surface area (MFPSA). Blue and yellow spheres indicate training and test sets, respectively.
