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Volumn 16, Issue 8, 1999, Pages 1245-1253

Membrane-interaction QSAR analysis: Application to the estimation of eye irritation by organic compounds

Author keywords

Genetic function approximation; Molar adjusted eye scores; Molecular dynamics simulations; Partial least squares regression; Quantitative structure activity relationship

Indexed keywords

ACETIC ACID DERIVATIVE; ALCOHOL; AROMATIC COMPOUND; HYDROCARBON; KETONE; ORGANIC COMPOUND;

EID: 0032837628     PISSN: 07248741     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1014853731428     Document Type: Article
Times cited : (42)

References (33)
  • 1
    • 0000021897 scopus 로고
    • Methods for the study of irritation and toxicity of substances applied to the skin and mucous membranes
    • 1. J. H. Draize, G. Woodard, and H. O. Calvery. Methods for the study of irritation and toxicity of substances applied to the skin and mucous membranes. J. Phamacol. Exp. Ther. 82:377-390 (1944).
    • (1944) J. Phamacol. Exp. Ther. , vol.82 , pp. 377-390
    • Draize, J.H.1    Woodard, G.2    Calvery, H.O.3
  • 3
    • 0031822868 scopus 로고    scopus 로고
    • A quantitative structure-activity relationship (QSAR) for a draize eye irritation database
    • 3. M. H. Abraham, R. Kumarsigh, J. E. Cometto-Muniz, and W. S. Cain. A Quantitative Structure-Activity Relationship (QSAR) for a Draize Eye Irritation Database, Toxicol, In Vitro. 12:201-207 (1998).
    • (1998) Toxicol, In Vitro , vol.12 , pp. 201-207
    • Abraham, M.H.1    Kumarsigh, R.2    Cometto-Muniz, J.E.3    Cain, W.S.4
  • 4
    • 0026087709 scopus 로고
    • Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity
    • 4. A. K. Debnath, G. Debanth, A. J. Shusterman, and C. Hansch. Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity. J. Med. Chem. 34:786-797 (1991).
    • (1991) J. Med. Chem. , vol.34 , pp. 786-797
    • Debnath, A.K.1    Debanth, G.2    Shusterman, A.J.3    Hansch, C.4
  • 5
    • 0029168416 scopus 로고
    • The role of structure activity relationships and expert systems in alternative strategies for the determination of skin sensitization, skin corrosivity and eye irritation
    • 5. M. D. Barratt. The role of structure activity relationships and expert systems in alternative strategies for the determination of skin sensitization, skin corrosivity and eye irritation. ATLA 23:111-122 (1995).
    • (1995) ATLA , vol.23 , pp. 111-122
    • Barratt, M.D.1
  • 7
    • 0004024336 scopus 로고
    • CHEMLAB Inc. 1780 Wilson Dr., Lake Forest, IL 60045
    • 7. R. A. Pearlstein. CHEMLAB-II Users Guide, CHEMLAB Inc. 1780 Wilson Dr., Lake Forest, IL 60045, 1988.
    • (1988) CHEMLAB-II Users Guide
    • Pearlstein, R.A.1
  • 8
    • 0009721291 scopus 로고    scopus 로고
    • Hypercube Inc, Waterloo, Ontario, Canada
    • 8. HyperChem, Release 4.5 for MS Windows. Hypercube Inc, Waterloo, Ontario, Canada, 1997.
    • (1997) Release 4.5 for MS Windows
  • 9
    • 0019882643 scopus 로고
    • Preferred conformation and molecular packing of phosphatidylethanolamine and phosphatidylcholine
    • 9. H. Hauser, I. Pascher, R. H. Pearson, and S. Sundell. Preferred conformation and molecular packing of phosphatidylethanolamine and phosphatidylcholine. Biochim. Biophys. Acta. 650:21-51 (1981).
    • (1981) Biochim. Biophys. Acta. , vol.650 , pp. 21-51
    • Hauser, H.1    Pascher, I.2    Pearson, R.H.3    Sundell, S.4
  • 10
    • 0009684907 scopus 로고
    • Frank J. Seiler Research laboratory, United States Air Force Academy
    • 10. Mopac 6.0 release notes, Frank J. Seiler Research laboratory, United States Air Force Academy, 1990.
    • (1990) Mopac 6.0 Release Notes
  • 11
    • 0011745370 scopus 로고
    • Molecular dynamics simulation of a bilayer membrane
    • 11. P. van der Ploeg and H. J. C. Berendsen. Molecular dynamics simulation of a bilayer membrane. J. Chem. Phys. 76:327-3276 (1982).
    • (1982) J. Chem. Phys. , vol.76 , pp. 327-3276
    • Van Der Ploeg, P.1    Berendsen, H.J.C.2
  • 12
    • 0027866243 scopus 로고
    • Lipid membrane structure and dynamics studied by all atom molecular dynamicssimulations of hydrated phospholipid bilayer
    • 12. T. R. Stouch. Lipid membrane structure and dynamics studied by all atom molecular dynamicssimulations of hydrated phospholipid bilayer. Mol. Simulation. 1:335-362 (1993).
    • (1993) Mol. Simulation , vol.1 , pp. 335-362
    • Stouch, T.R.1
  • 13
    • 0021104058 scopus 로고
    • Lipid bilayer thickness varies linearly with acyl chain length in fluid phosphatidylcholine vesicles
    • 13. B. A. Lewis and D. M. Engelman. Lipid bilayer thickness varies linearly with acyl chain length in fluid phosphatidylcholine vesicles. J. Mol. Biol. 166:211-217 (1983).
    • (1983) J. Mol. Biol. , vol.166 , pp. 211-217
    • Lewis, B.A.1    Engelman, D.M.2
  • 15
    • 0025993884 scopus 로고
    • Physical properties of the fluid lipid-bilayer component of cell membranes. A perspective
    • 15. M. Bloom, E. Evans, and O. Mouritsen. Physical properties of the fluid lipid-bilayer component of cell membranes. a perspective. Quart. Rev. Biophys. 24:293-397 (1991).
    • (1991) Quart. Rev. Biophys. , vol.24 , pp. 293-397
    • Bloom, M.1    Evans, E.2    Mouritsen, O.3
  • 20
    • 0009654583 scopus 로고    scopus 로고
    • San Diego, Molecular Simulations Inc.
    • 20. Cerius2, V.3.0 Users Guide. San Diego, Molecular Simulations Inc., 1997.
    • (1997) V.3.0 Users Guide
  • 21
    • 0028467707 scopus 로고
    • Applications of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
    • 21. D. Rogers and A. J. Hopfinger. Applications of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships. J. Chem. Inf. Comput. Sci. 34:854-862 (1994).
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 854-862
    • Rogers, D.1    Hopfinger, A.J.2
  • 23
    • 0003764428 scopus 로고
    • Technical Report No. 102, Laboratory for Computational Statistics, Dept. of Statistics, Stanford University, Stanford, CA
    • 23. J. Friedman. Multivariate Adaptive Regression Spline, Technical Report No. 102, Laboratory for Computational Statistics, Dept. of Statistics, Stanford University, Stanford, CA, 1988.
    • (1988) Multivariate Adaptive Regression Spline
    • Friedman, J.1
  • 26
    • 0028205316 scopus 로고
    • A quantitiative structure-activity relationship (QSAR) investigation of a draize eye irritation database
    • 26. T. D. Cronin, D. A Basketter, and M. York. A quantitiative structure-activity relationship (QSAR) investigation of a draize eye irritation database. J. Tox. In Vitro. 8:21-28 (1994).
    • (1994) J. Tox. In Vitro , vol.8 , pp. 21-28
    • Cronin, T.D.1    Basketter, D.A.2    York, M.3
  • 28
    • 0030471085 scopus 로고    scopus 로고
    • Characterization of lipid membrane dynamics by simulation. 3. Probing molecular transport across the phospholipid bilayer
    • 28. B. Jin and A. J. Hopfinger. Characterization of lipid membrane dynamics by simulation. 3. Probing molecular transport across the phospholipid bilayer. Pharm. Res. 13:1786-1794 (1996).
    • (1996) Pharm. Res. , vol.13 , pp. 1786-1794
    • Jin, B.1    Hopfinger, A.J.2
  • 29
    • 0003111436 scopus 로고    scopus 로고
    • Characterization of lipid membrane dynamics by simulation 2. Quantitative representation of lipid fluidity
    • 29. B. Jin and A. J. Hopfinger. Characterization of lipid membrane dynamics by simulation 2. Quantitative representation of lipid fluidity. Computational Polym. Sci. 6:95-101 (1996).
    • (1996) Computational Polym. Sci. , vol.6 , pp. 95-101
    • Jin, B.1    Hopfinger, A.J.2
  • 30
    • 0031030174 scopus 로고    scopus 로고
    • Characterization of lipid membrane dynamics by simulation: 1. Torsion angle motions of the linear chain
    • 30. B. Jin and A. J. Hopfinger. Characterization of lipid membrane dynamics by simulation: 1. Torsion angle motions of the linear chain. Biopolymers. 41:37-50 (1997).
    • (1997) Biopolymers , vol.41 , pp. 37-50
    • Jin, B.1    Hopfinger, A.J.2
  • 32
    • 26844456655 scopus 로고    scopus 로고
    • Correlation between hydrophobicity of short-chain aliphatic alcohols and their ability to alter plasma membrane integrity
    • 32. S. C. McKarns, C. Hansch, W. S. Caldwell, W. T. Morgan, S. K. Moore, and D. J. Doolittle. Correlation between hydrophobicity of short-chain aliphatic alcohols and their ability to alter plasma membrane integrity. Fundamental and Applied Tox. 36:62-70 (1997).
    • (1997) Fundamental and Applied Tox , vol.36 , pp. 62-70
    • McKarns, S.C.1    Hansch, C.2    Caldwell, W.S.3    Morgan, W.T.4    Moore, S.K.5    Doolittle, D.J.6
  • 33
    • 0028429968 scopus 로고
    • Prediction of aquoeus solubility of organic compounds
    • 33. T. M. Nelson and P. Jurs. Prediction of Aquoeus Solubility of Organic Compounds. J. Chem. Inf. Comput. Sci. 34:601-609 (1994).
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 601-609
    • Nelson, T.M.1    Jurs, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.