Prediction of drug transport processes using simple parameters and PLS statistics - The use of ACD/logP and ACD/ChemSketch descriptors

European Journal of Pharmaceutical Sciences

Volumn 12, Issue 3, 2001, Pages 327-337

  Österberg, Thomas ^b   Norinder, Ulf ^a  

^a ASTRAZENECA R AND D   (Sweden)

^b Pharmacia Corporation   (Sweden)

Author keywords

ACD logP; Brain blood partitioning; Caco 2 cell permeability; ChemSketch; Human jejunal permeability; IAM chromatography; P Glycoprotein; PLS; Solubility

Indexed keywords

ADENOSINE TRIPHOSPHATASE; BARBITURIC ACID DERIVATIVE; GLYCOPROTEIN P; OCTANOL; RNA DIRECTED DNA POLYMERASE INHIBITOR; STEROID; WATER;

ARTICLE; CELL MEMBRANE PERMEABILITY; CELL STRAIN CACO 2; CHROMATOGRAPHY; COMPUTER PROGRAM; CONTROLLED STUDY; DENSITY; DRUG SOLUBILITY; DRUG TRANSPORT; HUMAN; HUMAN CELL; HYDROGEN BOND; INTESTINE PERFUSION; LIPOPHILICITY; MOLECULAR WEIGHT; MULTIVARIATE ANALYSIS; PARTITION COEFFICIENT; PREDICTION; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; REFRACTION INDEX; REGRESSION ANALYSIS; STATISTICAL MODEL; SURFACE TENSION;

EID: 0033669437     PISSN: 09280987     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0928-0987(00)00189-5     Document Type: Article

References (40)

1. Hydrogen bonding: 33. Factors that influence the distribution of solutes between blood and brain
2. Correlation between oral drug absorption in humans and apparent drug permeability coefficients in human intestinal epithelial (Caco-2) cells
3. D-optimal designs in QSAR
4. Chemoinformatics - Predicting the physicochemical properties of 'drug-like' molecules
5. Mechanisms of multidrug transporters
6. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration
7. Computational methods for the prediction of 'drug-likeness'
8. 2 receptor antagonists cimetidine and ranitidine by P-glycoprotein in rat intestine and the human colonic cell line Caco-2
9. On the selection of training set in environmental QSAR when compounds are clustered
10. Strategies toward predicting peptide cellular permeability from computed molecular descriptors
11. Neural network modeling for estimation of the aqueous solubility of structurally related drugs
12. Drug transfer across the blood-brain barrier and improvement of brain delivery
13. Prediction of drug solubility from Monte Carlo simulations
14. Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs
15. The drug transporter P-glycoprotein limits the oral absorption and brain entry of HIV-1 protease inhibitors
16. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
17. Structure-activity relationships of P-glycoprotein interacting drugs: Kinetic characterization of their effects on ATPase activity
18. Computation of brain-blood partitioning of organic solutes via free energy calculations
19. Theoretical calculation and prediction of brain-blood partitioning of organic solutes using MolSurf parametrization and PLS statistics
20. Theoretical calculation and prediction of Caco-2 cell permeability using Molsurf parametrization and PLS statistics
21. Theoretical calculation and prediction of intestinal absorption of drugs using Molsurf parametrization and PLS statistics
22. Enhancing the hit-to-lead properties of lead optimization libraries
23. Relationship between immobilised artificial membrane chromatographic retention and the brain penetration of structurally diverse drugs
24. P-glycoprotein in the blood-brain barrier of mice influences the brain penetration and pharmacological activity of many drugs
25. Absence of the mdr1a P-glycoprotein in mice affects tissue distribution and pharmacokinetics of dexamethasone, digoxin, and cyclosporin A
26. A method to determine the ability of drugs to diffuse through the blood-brain barrier
27. Molsurf - A generator of chemical descriptors for qsar
28. Limited oral bioavailability and active epithelial excretion of paclitaxel (Taxol) caused by P-glycoprotein in the intestine
29. Virtual screening of intestinal drug permeability
30. A conditionally immortalized epithelial cell line for studies of intestinal drug transport
31. Active secretion of drugs from the small intestinal epithelium in rats by P-glycoprotein functioning as an absorption barrier
32. Blood-brain barrier function of P-glycoprotein
33. Correlation of human jejunal permeability (in vivo) of drugs with experimental and theoretically derived parameters. A multivariate data analysis approach
34. Pls - Partial least-squares projections to latent structures
35. Theoretical calculation and prediction of P-glycoprotein interacting drugs using MolSurf parametrization and PLS statistics