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

Journal of Pharmaceutical Sciences

Volumn 90, Issue 8, 2001, Pages 1076-1085

  Norinder, Ulf ^a   Österberg, Thomas ^b  

^a ASTRAZENECA R AND D   (Sweden)

^b Pharmacia Corporation   (Sweden)

Author keywords

Brain blood partitioning; Caco 2 cell permeability; Electrotopological state indices; Human intestinal absorption; IAM chromatography; Molconn Z; Partial least squares projections to latent structures (PLS); Sybyl

Indexed keywords

ARTICLE; ARTIFICIAL MEMBRANE; BRAIN BLOOD VESSEL; CELL MEMBRANE PERMEABILITY; DRUG TRANSPORT; HUMAN; INTESTINE ABSORPTION; LIPOPHILICITY; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR MODEL; PREDICTION;

EID: 0034887577     PISSN: 00223549     EISSN: None     Source Type: Journal    
DOI: 10.1002/jps.1061     Document Type: Article

References (19)

1. MolSurf - A generator of chemical descriptors for QSAR
2. Theoretical calculation of and prediction of Caco-2 cell permeability using Molsurf parametrization and PLS statistics
3. Theoretical calculation and prediction of brain-blood partitioning of organic solutes using MolSurf parametrization and PLS statistics
4. Theoretical calculation and prediction of intestinal absorption of drugs using Molsurf parametrization and PLS statistics
5. Polar molecular surface properties predict the intestinal absorption of drugs in humans
6. Correlation between oral drug absorption in humans and apparent drug permeability coefficients in human intestinal epithelial (Caco-2) cells
7. Computation of brain-blood partitioning of organic solutes via free energy calculations
8. Relationship between immobilised artificial membrane chromatographic retention and the brain penetration of structurally diverse drugs
9. A new algorithm for optimal, distance-based experimental design
10. PLS- Partial least-squares projections to latent structures
11. Cross-validatory estimation of the number of components in factor and principal components models
12. Hydrogen bonding: 33. Factors that influence the distribution of solutes between blood and brain