Journal
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
Volume 12, Issue 3, Pages 327-337Publisher
ELSEVIER
DOI: 10.1016/S0928-0987(00)00189-5
Keywords
ACD/logP; ChemSketch; PLS; human jejunal permeability; Caco-2 cell permeability; brain-blood partitioning; P-glycoprotein; IAM chromatography; solubility
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A method of modelling and predicting biopharmaceutical properties using simple theoretically computed molecular descriptors and multivariate statistics has been investigated for several data sets related to solubility, IAM chromatography, permeability across Caco-2 cell monolayers, human intestinal perfusion, brain-blood partitioning, and P-glycoprotein ATPase activity. The molecular descriptors (e.g. molar refractivity, molar volume, index of refraction, surface tension and density) and logP were computed with ACD/ChemSketch and ACD/logP, respectively. Good statistical models were derived that permit simple computational prediction of biopharmaceutical properties. All final models derived had R-2 values ranging from 0.73 to 0.95 and Q(2) values ranging from 0.69 to 0.86. The RMSEP values for the external test sets ranged from 0.24 to 0.85 (log scale). (C) 2001 Elsevier Science B.V. All rights reserved.
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