Quantitative structure-activity relationships local models

Abstract Quantitative structure-activity relationship (QSAR) models are generated for biological activity and toxicity in terms of global and local reactivity descriptors within a conceptual density functional theory framework. Possible anticancer activity of two new metal-borane clusters is analyzed. 

Yuan, H., Wang, Y, Cheng, Y. Local and global quantitative structure-activity relationship modeling and prediction for the baseline toxicity. J. Chem. Inf. Model. 2007, 47, 159-169. 

Helgee EA, Carlsson L, Boyer S, et al. Evaluation of quantitative structure-activity relationship modeling strategies Local and global models. J Chem Inf Model 2010 50 677-689. 

Fig. 3 Schematic of the different aspects of surface functionalization, patterning and analysis treated in this review. The topic is introduced and developed starting from the discussion of well-defined model systems (SAMs on Au). The determination of structure-reactivity relationships, and in particular the way conformational order affects the reactivity of NHS active esters will be discussed. Using iCFM, very localized information on surface reactions can be quantitatively measured in situ for SAM-based systems. The extension of the dimensionality to quasi-3D systems via the immobilization of den-drimers and the fabrication of thin reactive homopolymer films will be addressed, as well as micro- and nanopatterning approaches via soft and scanning probe lithography. Here we discuss SAM-based, as well as bilayer/vesicle-based systems...

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