Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity.
George PapadatosMuhammad AlkarouriValerie J. GilletPeter WillettVisakan KadirkamanathanChristopher N. LuscombeGianpaolo BraviNicola J. RichmondStephen D. PickettJameed HussainJohn PritchardAnthony W. J. CooperSimon J. F. MacdonaldPublished in: J. Chem. Inf. Model. (2010)