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SAR and QSAR in Environmental Research Volume 16, 2005 - Issue 1-2: 11th International Workshop on Quantitative Structure–Activity Relationships in the Human Health and Environmental Sciences, Part 2
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Original Articles

3D QSAR investigation of the blood–brain barrier penetration of chemical compounds

I. Lessigiarska ECVAM, Institute for Health and Consumer Protection, European Commission Joint Research Centre, 21020, Ispra, Italy; School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, L3 3AF, Liverpool, UKCorrespondence[email protected]
,
I. Pajeva Centre of Biomedical Engineering, Bulgarian Academy of Science, 1113, Sofia, Bulgaria
,
M.T.D. Cronin School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, L3 3AF, Liverpool, UK
&
A.P. Worth ECVAM, Institute for Health and Consumer Protection, European Commission Joint Research Centre, 21020, Ispra, ItalyView further author information
Pages 79-91 | Received 13 May 2004, Accepted 26 Aug 2004, Published online: 01 Feb 2007

References

References

  • Pajeva , IK , Wiese , M , Cordes , HP and Seydel , JK . 1996 . Membrane interactions of some catamphiphilic drugs and relation to their multidrug resistance reversing ability . J. Cancer Res. Clin. Oncol. , 122 : 27 – 40 .
  • Ford , JM , Prozialeck , WC and Hait , WN . 1989 . Structural features determining activity of phenothiazines and related drugs for inhibition of cell growth and reversal of multidrug resistance . Mol. Pharmacol. , 35 : 105 – 115 .
  • Ramu , A and Ramu , N . 1992 . Reversal of multidrug resistance by phenothiazines and structurally related compounds . Cancer Chemother. Pharmacol. , 30 : 165 – 173 .
  • Pajeva , IK and Wiese , M . 1998 . Molecular modelling of phenothiazines and related drugs as multidrug resistance modifiers: a comparative molecular field analysis study . J. Med. Chem. , 41 : 1815 – 1826 .
  • Wiese , M and Pajeva , IK . 2001 . Structure–activity relationships of multidrug resistance reversers . Curr. Med. Chem. , 8 : 685 – 713 .
  • Platts , JA , Abraham , MH , Zhao , YH , Hersey , A , Ijaz , L and Butina , D . 2001 . Correlation and prediction of a large blood–brain distribution data set—an LFER study . Eur. J. Med. Chem. , 36 : 719 – 730 .
  • SYBYL, version 6.8, Tripos Inc., 1699 South Hanley Road, St. Louis, MO 63144-2917.
  • MOPAC, version 6.0, QCPE, Department of Chemistry, Indiana University, Bloomington, IN 47405.
  • SYBYL/GASP interface, Ligand-Based Design Manual, Tripos Inc., 1699 South Hanley Road, St. Louis, MO 63144-2917.
  • Advanced Chemistry Development Inc., Toronto, ON, Canada,, http://www.acdlabs.com
  • Tsar 3D, version 3.3, Accelrys Inc.,, http://www.accelrys.com
  • Novartis Pharma AG, ChemInformatics, CH-4002, Basel, Switzerland,, http://www.daylight.com/meetings/emug00/Ertl/tpsa.html
  • MINITAB, version 14, MINITAB Inc.,, www.minitab.com
  • Cambridge Crystallographic Data Centre, 12, Union Road, Cambridge, UK,CB2 1EZ.
  • Van de Waterbeemd , H , Camenisch , G , Folkers , G , Chretien , JR and Raevsky , OA . 1998 . Estimation of blood–brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors . J. Drug Target. , 6 : 151 – 165 .
  • Feher , M , Sourial , E and Schmidt , JM . 2000 . A simple model for the prediction of blood–brain partitioning . Int. J. Pharm. , 201 : 239 – 247 .
  • Seelig , A . 1998 . A general pattern for substrate recognition by P-glycoprotein . Eur. J. Biochem. , 251 : 252 – 261 .

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