Partial least-squares analysis sites

The receptor relevance of BCUT descriptors has inspired several groups to apply them in conjunction with other methods. Beno and Mason reported the use of simulated annealing to optimize library design using BCUT chemistry space and four-point pharmacophores concurrently (33) and the use of chemistry spaces in conjunction with property profiles (52). The application of such composite methods to target class library design is readily apparent. Pirard and Pickett reported the application of the chemometric method, partial least squares discriminant analysis, with BCUT descriptors to successfully classify ATP-site-directed kinase inhibitors active against five different protein kinases... [Pg.368]

IR process control systems have also been used to determine the chemical composition of copolymers and polymer blends (PP/PE, PC/PBT/PET, PC/ABS, EVA) and to control PET, PA6 and EPDM polymerisation processes (end-group determination, etc.) [70, 92]. Partial least squares (PLS) analysis of ATR-FTIR absorbance spectra has provided an accurate, precise, rapid and cost effective method both for off-line and on-line compositional analysis at production sites of EO/FO copolymers in the range of 0-10 wt.% co-polymerised ethylene sites [104]. Proper examination of the statistics underlying the PLS model is essential in providing a robust calibration model. Gotz et al. [80] showed that the composition of ethylene/propylene copolymers could be determined at 200°C by means of an IR sapphire fibre-optic sensor. Similarly, monomer residuals and additives in polymer melts may be determined. [Pg.692]

D-QSAR = three-dimensional quantitative structure-activity relationship 3D-SAR = three-dimensional structure-activity relationship CoMFA = comparative molecular fields analysis DG = distance geometry HASL = hypothetical active-site lattice MLR = multiple linear regression MSA = molecular shape analysis PLS = partial least-squares. [Pg.2756]