Hydrogen bonding descriptors in the prediction of human in vivo intestinal permeability.
暂无分享,去创建一个
Anders Karlén | Susanne Winiwarter | Hans Lennernäs | Anders Hallberg | Curt Pettersson | A. Hallberg | S. Winiwarter | H. Lennernäs | A. Karlén | C. Pettersson | Fredrik Ax | F. Ax
[1] A. Ghose,et al. Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity , 1986 .
[2] Michael H. Abraham,et al. Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes , 2010 .
[3] J. Crison,et al. A Theoretical Basis for a Biopharmaceutic Drug Classification: The Correlation of in Vitro Drug Product Dissolution and in Vivo Bioavailability , 1995, Pharmaceutical Research.
[4] K. Luthman,et al. Virtual screening of intestinal drug permeability. , 2000, Journal of controlled release : official journal of the Controlled Release Society.
[5] Taravat Ghafourian,et al. Hydrogen Bonding Parameters for QSAR: Comparison of Indicator Variables, Hydrogen Bond Counts, Molecular Orbital and Other Parameters , 1999, J. Chem. Inf. Comput. Sci..
[6] David Weininger,et al. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..
[7] Eamonn F. Healy,et al. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .
[8] J. Tolan,et al. MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. , 1999, Journal of pharmaceutical sciences.
[9] M. Kansy,et al. Hydrogen-Bonding Capacity and Brain Penetration , 1992, Chimia (Basel).
[10] D. E. Clark,et al. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration. , 1999, Journal of pharmaceutical sciences.
[11] H. Lennernäs,et al. Regional Jejunal Perfusion, a New in Vivo Approach to Study Oral Drug Absorption in Man , 1995, Pharmaceutical Research.
[12] Yuanxiu Liu,et al. Effect of hydroxyzine on the transport of etoposide in rat small intestine , 2001, Anti-cancer drugs.
[13] Oleg A. Raevsky,et al. Complete Thermodynamic Description of H‐Bonding in the Framework of Multiplicative Approach , 1992 .
[14] K. Luthman,et al. Evaluation of dynamic polar molecular surface area as predictor of drug absorption: comparison with other computational and experimental predictors. , 1998, Journal of medicinal chemistry.
[15] P. Selzer,et al. Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. , 2000, Journal of medicinal chemistry.
[16] F. Zimmermann,et al. Contribution to the understanding of oxicam ionization constants. , 1984, Arzneimittel-Forschung.
[17] Ulf Norinder,et al. Prediction of Polar Surface Area and Drug Transport Processes Using Simple Parameters and PLS Statistics , 2000, J. Chem. Inf. Comput. Sci..
[18] Alex Avdeef,et al. pH‐Metric log P. Part 1. Difference Plots for Determining Ion‐Pair Octanol‐Water Partition Coefficients of Multiprotic Substances , 1992 .
[19] Denis M. Bayada,et al. Polar Molecular Surface as a Dominating Determinant for Oral Absorption and Brain Penetration of Drugs , 1999, Pharmaceutical Research.
[20] K. Luthman,et al. Correlation of drug absorption with molecular surface properties. , 1996, Journal of pharmaceutical sciences.
[21] R. Cramer,et al. Validation of the general purpose tripos 5.2 force field , 1989 .
[22] M Pastor,et al. VolSurf: a new tool for the pharmacokinetic optimization of lead compounds. , 2000, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.
[23] G. Amidon,et al. Human Jejunal Permeability of Two Polar Drugs: Cimetidine and Ranitidine , 2001, Pharmaceutical Research.
[24] T I Oprea,et al. Toward minimalistic modeling of oral drug absorption. , 1999, Journal of molecular graphics & modelling.
[25] E. Lien,et al. QSAR analysis of membrane permeability to organic compounds. , 1996, Journal of drug targeting.
[26] Kristina Luthman,et al. Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans , 1997, Pharmaceutical Research.
[27] O. H. Chan,et al. Evaluation of physicochemical parameters important to the oral bioavailability of peptide-like compounds: implications for the synthesis of renin inhibitors. , 1995, Journal of medicinal chemistry.
[28] D. Burgio,et al. Effects of P-glycoprotein modulators on etoposide elimination and central nervous system distribution. , 1998, The Journal of pharmacology and experimental therapeutics.
[29] S. Wold. Validation of QSAR's , 1991 .
[30] P. Goodford. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. , 1985, Journal of medicinal chemistry.
[31] J. Topliss,et al. Unified model for the corneal permeability of related and diverse compounds with respect to their physicochemical properties. , 1996, Journal of pharmaceutical sciences.
[32] Han van de Waterbeemd,et al. Estimation of Caco‐2 Cell Permeability using Calculated Molecular Descriptors , 1996 .
[33] J R Chretien,et al. Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors. , 1998, Journal of drug targeting.
[34] D A Smith,et al. Design of drugs involving the concepts and theories of drug metabolism and pharmacokinetics , 1996, Medicinal research reviews.
[35] D. E. Clark. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption. , 1999, Journal of pharmaceutical sciences.
[36] P. Carrupt,et al. Microscopic Protonation/Deprotonation Equilibria of the Anti‐Inflammatory Agent Piroxicam , 1995 .
[37] Hans Lennernäs,et al. Comparison Between Permeability Coefficients in Rat and Human Jejunum , 1996, Pharmaceutical Research.
[38] M. Yazdanian,et al. Correlating Partitioning and Caco-2 Cell Permeability of Structurally Diverse Small Molecular Weight Compounds , 1998, Pharmaceutical Research.
[39] C. Frömmel,et al. The apolar surface area of amino acids and its empirical correlation with hydrophobic free energy. , 1984, Journal of theoretical biology.
[40] A. Berglund,et al. Structure-property model for membrane partitioning of oligopeptides. , 2000, Journal of medicinal chemistry.
[41] Hans Lennernäs,et al. Jejunal Absorption and Metabolism of R/S-Verapamil in Humans , 1998, Pharmaceutical Research.
[42] N el Tayar,et al. Percutaneous penetration of drugs: a quantitative structure-permeability relationship study. , 1991, Journal of pharmaceutical sciences.
[43] R. Conradi,et al. The Influence of Peptide Structure on Transport Across Caco-2 Cells , 1991, Pharmaceutical Research.
[44] N el Tayar,et al. Partitioning of solutes in different solvent systems: the contribution of hydrogen-bonding capacity and polarity. , 1991, Journal of pharmaceutical sciences.
[45] K. Marsh,et al. Azole endothelin antagonists. 3. Using delta log P as a tool to improve absorption. , 1996, Journal of medicinal chemistry.
[46] R. Borchardt,et al. How structural features influence the biomembrane permeability of peptides. , 1996, Journal of pharmaceutical sciences.
[47] James A. Platts,et al. Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach , 1999, J. Chem. Inf. Comput. Sci..
[48] E. Höhne,et al. X-ray studies on piroxicam modifications. , 1988, Die Pharmazie.
[49] P. Jurs,et al. Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies , 1990 .
[50] Sven Frokjaer,et al. Predicting Drug Absorption from Molecular Surface Properties Based on Molecular Dynamics Simulations , 1998, Pharmaceutical Research.
[51] P. Carrupt,et al. Molecular fields in quantitative structure–permeation relationships: the VolSurf approach , 2000 .
[52] M. Feher,et al. A simple model for the prediction of blood-brain partitioning. , 2000, International journal of pharmaceutics.
[53] Harpreet S. Chadha,et al. Hydrogen bonding. 32. An analysis of water-octanol and water-alkane partitioning and the delta log P parameter of seiler. , 1994, Journal of pharmaceutical sciences.
[54] George R. Famini,et al. Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices. , 1991, Journal of medicinal chemistry.
[55] Peter C. Jurs,et al. Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure , 1998, J. Chem. Inf. Comput. Sci..
[56] F. Lombardo,et al. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings , 1997 .
[57] M. Karelson,et al. Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics , 1996 .
[58] H Lennernäs,et al. Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach. , 1998, Journal of medicinal chemistry.
[59] R Griffiths,et al. Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists. , 1988, Journal of medicinal chemistry.
[60] U Norinder,et al. Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parametrization and PLS statistics. , 1999, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.
[61] James J. P. Stewart,et al. MOPAC: A semiempirical molecular orbital program , 1990, J. Comput. Aided Mol. Des..
[62] Ronald T. Borchardt,et al. Hydrogen Bonding Potential as a Determinant of the in Vitro and in Situ Blood–Brain Barrier Permeability of Peptides , 1994, Pharmaceutical Research.