Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum (IV) complexes

G Ermondi, G Caron, M Ravera, E Gabano…

文献索引：Ermondi, Giuseppe; Caron, Giulia; Ravera, Mauro; Gabano, Elisabetta; Bianco, Sabrina; Platts, James A.; Osella, Domenico Dalton Transactions, 2013 , vol. 42, # 10 p. 3482 - 3489

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被引用次数: 16

摘要

We report QSAR calculations using VolSurf descriptors to model the lipophilicity of 53 Pt (IV) complexes with a diverse range of axial and equatorial ligands. Lipophilicity is measured using an efficient HPLC method. Previous models based on a subset of these data are shown to be inadequate, due to incompatibility of whole molecule descriptors between carboxylato and hydroxido ligands. Instead, the interaction surfaces of complexes with ...