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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 by Ulf Norinder; Thomas Österberg is a Chemistry article available to read on EtoBox.

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A method of modeling and predicting drug transport processes using simple, theoretically computed molecular descriptors and multivariate statistics has been investigated in four data sets related to Caco-2 cell permeability, human intestinal absorption, brain±blood partitioning, and immobilized arti®cial membrane (IAM) chromatography. The program Molconn-Z was used to compute theoretical molecular descriptors related to electrotopological state indices. Additional parameters related to size and lipophilicity [i.e., calculated molar refraction (CMR) and octanol±water partition coef®cient (CLOGP)] were also used in the statistical modeling. Good statistical models were derived (r 2 and Q 2 values ranged from 0.75 to 0.93 and 0.70 to 0.89, respectively) that permit fast computational (electronic) screening and prioritization of virtual libraries.

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Author

Ulf Norinder; Thomas Österberg

Publisher

John Wiley and Sons; Elsevier ; Elsevier Inc.; Elsevier BV (ISSN 0022-3549)

Published

2001

Language

EN

Field

Chemistry (Physical Sciences)