PLS statistics

Osterberg, Th., Norinder, U. Prediction of polar surface area and drug transport processes using simple parameters and PLS statistics. J. Chem. Inf. Comput. Set. 2000, 40, 1408-1411. 

Norinder, U., Osterberg, T. Theoretical calculation and prediction of drug transport processes using simple parameters and partial least squares projections to latent structures (PLS) statistics. The use of electrotopological state indices./. Pharm. Sci. 2001, 90, 1075-1085. 

PSA. Hence, we only mention here that the definition of PSA is similar to that of Na and N. Thus, PSA possesses the same disadvantages when compared to thermodynamic H-bond descriptors. In fact, it has been estimated that there is a strong linear relationship between the calculated static PSA and the calculated dynamic polar surface [32, 33]. A further possible simplification using only the number of H-bond forming atoms and PLS statistics was proposed [35]. Excellent correlahons of PSA with the number of H-bond donors and acceptors were published [35, 36]. 

Osterberg, T., Norinder, U., Theoretical calculation and prediction of P-glycoprotein-interacting drugs using MolSurf parametrization and PLS statistics, Eur. J. Pharmaceut. Sci. 2000, 20, 295-303. 

Fig. 16.2. Experimental versus calculated logit (%FA) for the Palm data set using E-state descriptors and PLS statistics.

This agrees to internal VolSurf models derived for PAMPA membrane transport [163] to understand passive transcellular transport across membranes. One of our internal models based on 29 compounds characterized by immobilized artificial membrane chromatography by Salminen etal. ]164] shows an of 0.81 and = 0.70 for two PLS components derived using VolSurf descriptors. This is one of the rare examples where ionized starting molecules led to slightly better PLS statistics, while the general chemical interpretation is not affected. 

Norinder U, OsterbergT, Artursson P (1999) Theoretical calculation and prediction of intestinal absorption of drugs in humans using Mol Surf parameterization and PLS statistics. Eur J Pharm Sci 8, 49-56. 

This work supports the two-step process proposed by Seelig [11]. The strong correlation, highlighted by PLS statistical analysis, between pharmacophoric descriptors and inhibition values suggests that substrate interaction with the protein plays a key role in the efflux process, yielding a model in which diffusion across the membrane (first step) is less important than substrate-protein interaction (second step). 

Norinder, U, Osterberg, T. and Artursson, P. (1997). Theoretical Calculation and Prediction of CACO-2 Cell Permeability Using MolSurf Pmametrization and PLS Statistics. Pharm.Res., 14, 1786-1791. 

Norinder, U., Sjoberg, P. and Osterberg, T. (1998). Theoretical Calculation and Prediction of Brain-Blood Partitioning of Organic Solutes Using MolSurf Parametrization and PLS Statistics. J.Pharm.Sci., 87,952-959. 

Norinder U, Sjoberg P, Osterberg T. Theoretical calculation and prediction of brain-blood partitioning of organic solutes using molsurf parameterization and PLS statistics. J Pharm Sci 1998 87 952-9. 

Norinder, U. Osterberg, T Artursson,P. Theoretical Calculation andPrediction of Intestinal Absoqttion of Drugs in Human Using MolSurf Parametrization and PLS Statistics, Eur. J. Pharm. Sci. 8,49-56 (1999). 

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