The class
2D and hologram QSAR models of 85 trifluoro-aminopropanol CETP inhibitors identify key structural drivers of potency (Bioorg Med Chem 2007)
Original title: 2D Quantitative structure-activity relationship studies on a series of cholesteryl ester transfer protein inhibitors
Working from a series of 85 N,N-disubstituted trifluoro-3-amino-2-propanol CETP inhibitors, researchers developed complementary classical 2D QSAR (r2=0.76, q2=0.72) and hologram QSAR (r2=0.88, q2=0.70) models. Both models proved robust and highlighted structural features important for CETP inhibitory potency, providing computational guidance for designing novel CETP inhibitors with improved activity as part of the broader strategy of raising HDL-C to complement LDL-C-lowering approaches to coronary heart disease.
Original abstract
Coronary heart disease (CHD) is one of the major causes of human death. The most successful therapeutic approach available is based on the reduction of low density-lipoprotein cholesterol (LDL-C). However, it is believed that the next paradigm in CHD treatment will rely on increased HDL-C levels. One of the most promising strategies for this goal is the inhibition of cholesteryl ester transfer protein (CETP). In the present work, robust classical 2D QSAR (r(2)=0.76, q(2)=0.72) and hologram QSAR (r(2)=0.88, q(2)=0.70) models were developed for a series of 85 CETP inhibitors (N-N-disubstituted trifluoro-3-amino-2-propanol derivatives). These models are complementary in nature and highlight important structural features for the design of novel CETP inhibitors with improved potency.
Summary written by cetpinhibition.org from the published abstract; figures as published. Page updated 19 August 2026. Methods.