메뉴 건너뛰기




Volumn 16, Issue 1-2, 2005, Pages 191-202

QSPR analysis of the partitioning of vaporous chemicals in a water-gas phase system and the water solubility of liquid and solid chemicals on the basis of fragment and physicochemical similarity and hybot descriptors

Author keywords

HYBOT; Physico chemical descriptors; Similarity; Water solubility

Indexed keywords

DRUG DELIVERY; INDICATORS (CHEMICAL); INDUSTRIAL CHEMICALS; ORGANIC CHEMICALS;

EID: 18244400141     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/10629360412331319862     Document Type: Conference Paper
Times cited : (9)

References (36)
  • 1
    • 0035273557 scopus 로고    scopus 로고
    • Estimation of the aqueous solubility of organic molecules by the group contribution approach
    • Klopman, G. and Zhu, H. (2001) "Estimation of the aqueous solubility of organic molecules by the group contribution approach", J. Chem. Inf. Comput. Sci. 41, 439-445.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 439-445
    • Klopman, G.1    Zhu, H.2
  • 2
    • 0035470268 scopus 로고    scopus 로고
    • Prediction of aqueous solubility of heteroatom-containing organic compounds from molecular structure
    • McElroy, N.R. and Jurs, P.C. (2001) "Prediction of aqueous solubility of heteroatom-containing organic compounds from molecular structure", J. Chem. Inf. Comput. Sci. 41, 1237-1247.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1237-1247
    • McElroy, N.R.1    Jurs, P.C.2
  • 3
    • 0034608316 scopus 로고    scopus 로고
    • Prediction of drug solubility from Monte Carlo simulations
    • Jorgensen, W.L. and Duffy, E.M. (2000) "Prediction of drug solubility from Monte Carlo simulations", Bioorg. Med. Chem. Lett. 10, 1155-1158.
    • (2000) Bioorg. Med. Chem. Lett. , vol.10 , pp. 1155-1158
    • Jorgensen, W.L.1    Duffy, E.M.2
  • 4
    • 0032841864 scopus 로고    scopus 로고
    • The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship
    • Abraham, M.H. and Lee, J. (1999) "The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship", J. Pharm. Sci. 88, 868-880.
    • (1999) J. Pharm. Sci. , vol.88 , pp. 868-880
    • Abraham, M.H.1    Lee, J.2
  • 5
    • 0035470294 scopus 로고    scopus 로고
    • A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds
    • Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A. and Giralt, F. (2001) "A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds", J. Chem. Inf. Comput. Sci. 41, 1177-1207.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1177-1207
    • Yaffe, D.1    Cohen, Y.2    Espinosa, G.3    Arenas, A.4    Giralt, F.5
  • 6
    • 0035470283 scopus 로고    scopus 로고
    • Prediction of aqueous solubility of organic compounds by the general solubility equation (GSE)
    • Ran, Y., Jain, N. and Yalkowsky, S.H. (2001) "Prediction of aqueous solubility of organic compounds by the general solubility equation (GSE)", J. Chem. Inf. Comput. Sci. 41, 1208-1217.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1208-1217
    • Ran, Y.1    Jain, N.2    Yalkowsky, S.H.3
  • 7
    • 0035061949 scopus 로고    scopus 로고
    • COSMO-RS. A novel view to physiological solvation and partition questions
    • Klamt, A., Eckert, F. and Hornig, M. (2001) "COSMO-RS. A novel view to physiological solvation and partition questions", J. Comput.-Aided Mol. Design 15, 355-365.
    • (2001) J. Comput.-Aided Mol. Design , vol.15 , pp. 355-365
    • Klamt, A.1    Eckert, F.2    Hornig, M.3
  • 8
    • 0035526162 scopus 로고    scopus 로고
    • Estimation of aqueous solubility of chemical compounds using E-state indices
    • Tetko, I.V., Tanchuk, V.Y., Kasheva, T.N. and Villa, A.E.P. (2001) "Estimation of aqueous solubility of chemical compounds using E-state indices", J. Chem. Inf. Comput. Sci. 41, 1488-1493.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1488-1493
    • Tetko, I.V.1    Tanchuk, V.Y.2    Kasheva, T.N.3    Villa, A.E.P.4
  • 9
    • 0036179239 scopus 로고    scopus 로고
    • Experimental and computational screening models for prediction of aqueous drug solubility
    • Bergström, C.A.S., Norinder, U., Luthman, K. and Artursson, P. (2002) "Experimental and computational screening models for prediction of aqueous drug solubility", Pharm. Res. 19, 182-188.
    • (2002) Pharm. Res. , vol.19 , pp. 182-188
    • Bergström, C.A.S.1    Norinder, U.2    Luthman, K.3    Artursson, P.4
  • 10
    • 0036757543 scopus 로고    scopus 로고
    • High-throughput, in silico prediction of aqueous solubility based on one-and two-dimensional descriptors
    • Engkvist, O. and Wrede, P. (2002) "High-throughput, in silico prediction of aqueous solubility based on one-and two-dimensional descriptors", J. Chem. Inf. Comput. Sci. 42, 1247-1249.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 1247-1249
    • Engkvist, O.1    Wrede, P.2
  • 11
    • 0037204544 scopus 로고    scopus 로고
    • Prediction of drug solubility from structure
    • Duffy, E.M. and Jorgensen, W.L. (2002) "Prediction of drug solubility from structure", Adv. Drug Deliver. Rev. 54, 355-366.
    • (2002) Adv. Drug Deliver. Rev. , vol.54 , pp. 355-366
    • Duffy, E.M.1    Jorgensen, W.L.2
  • 12
    • 0037208303 scopus 로고    scopus 로고
    • Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): Enthalpies of fusion and their application to estimates of enthalpies of sublimation and aqueous solubilities
    • Puri, S., Chickos, J.S. and Welsh, W.J. (2003) "Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): Enthalpies of fusion and their application to estimates of enthalpies of sublimation and aqueous solubilities", J. Chem. Inf. Comput. Sci. 43, 55-62.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 55-62
    • Puri, S.1    Chickos, J.S.2    Welsh, W.J.3
  • 13
    • 0037361981 scopus 로고    scopus 로고
    • Prediction of aqueous solubility of organic compounds based on a 3D structure representation
    • Yan, A. and Gasteiger, J. (2003) "Prediction of aqueous solubility of organic compounds based on a 3D structure representation", J. Chem. Inf. Comput. Sci. 43, 429-434.
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , pp. 429-434
    • Yan, A.1    Gasteiger, J.2
  • 14
    • 0347419177 scopus 로고    scopus 로고
    • Prediction of aqueous solubility of organic compounds by topological descriptors
    • Yan, A. and Gasteiger, J. (2003) "Prediction of aqueous solubility of organic compounds by topological descriptors", QSAR Comb. Sci. 22, 821-829.
    • (2003) QSAR Comb. Sci. , vol.22 , pp. 821-829
    • Yan, A.1    Gasteiger, J.2
  • 15
    • 0000642679 scopus 로고    scopus 로고
    • Quantification of non-covalent interactions on the basis of the thermodynamic hydrogen bond parameters
    • Raevsky, O.A. (1997) "Quantification of non-covalent interactions on the basis of the thermodynamic hydrogen bond parameters", J. Phys. Org. Chem. 10, 405-413.
    • (1997) J. Phys. Org. Chem. , vol.10 , pp. 405-413
    • Raevsky, O.A.1
  • 16
    • 0001787043 scopus 로고    scopus 로고
    • Hydrogen bond contribution to properties and activities of chemicals and drugs
    • Gundertofte, K. and Jørgensen, F.S., eds, Kluwer Academic/Plenum Publishers, New York
    • Raevsky, O.A., Schaper, K.-J., van de Waterbeemd, H. and McFarland, J.W. (2000) "Hydrogen bond contribution to properties and activities of chemicals and drugs", In: Gundertofte, K. and Jørgensen, F.S., eds, Molecular Modeling and Prediction of Bioactivity (Kluwer Academic/Plenum Publishers, New York), pp 221-228.
    • (2000) Molecular Modeling and Prediction of Bioactivity , pp. 221-228
    • Raevsky, O.A.1    Schaper, K.-J.2    Van De Waterbeemd, H.3    McFarland, J.W.4
  • 17
    • 0035470295 scopus 로고    scopus 로고
    • Estimating the water solubilities of crystalline compounds from their chemical structures alone
    • McFarland, J.W., Avdeef, A., Berger, C.M. and Raevsky, O.A. (2001) "Estimating the water solubilities of crystalline compounds from their chemical structures alone", J. Chem. Inf. Comput. Sci. 41, 1355-1359.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.41 , pp. 1355-1359
    • McFarland, J.W.1    Avdeef, A.2    Berger, C.M.3    Raevsky, O.A.4
  • 18
    • 1042271502 scopus 로고    scopus 로고
    • Registration N 990090 of Russian State Department of Patents and Trade Marks of 10.02.99
    • Raevsky, O.A., Grigor'ev, V.Ju. and Trepalin, S.V. (1999) HYBOT program package, Registration N 990090 of Russian State Department of Patents and Trade Marks of 10.02.99(raevsky@ipac.ac.ru).
    • (1999) HYBOT Program Package
    • Raevsky, O.A.1    Grigor'ev, V.J.2    Trepalin, S.V.3
  • 21
    • 0036589082 scopus 로고    scopus 로고
    • SLIPPER-2001-Software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity
    • Raevsky, O.A., Trepalin, S.V., Trepalina, H.P., Gerasimenko, V.A. and Raevskaja, O.E. (2001) "SLIPPER-2001-Software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity", J. Chem. Inf. Comput. Sci. 42, 540-549.
    • (2001) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 540-549
    • Raevsky, O.A.1    Trepalin, S.V.2    Trepalina, H.P.3    Gerasimenko, V.A.4    Raevskaja, O.E.5
  • 22
    • 9944232242 scopus 로고
    • Group contributions to the thermodynamic properties of non-ionic organic solutes in dilute aqueous solution
    • Cabani, S., Gianni, P., Mollica, V. and Lepori, L. (1981) "Group contributions to the thermodynamic properties of non-ionic organic solutes in dilute aqueous solution", J. Solution Chem. 10, 563-595.
    • (1981) J. Solution Chem. , vol.10 , pp. 563-595
    • Cabani, S.1    Gianni, P.2    Mollica, V.3    Lepori, L.4
  • 23
    • 1042276755 scopus 로고    scopus 로고
    • Analysis of water solubility data on the basis of HYBOT descriptors Part 1. Partitioning of volatile chemicals in the water-gas phase system
    • Raevsky, O.A. and Schaper, K.-J. (2003) "Analysis of water solubility data on the basis of HYBOT descriptors Part 1. Partitioning of volatile chemicals in the water-gas phase system", QSAR & Comb. Sci. 22, 926-942.
    • (2003) QSAR & Comb. Sci. , vol.22 , pp. 926-942
    • Raevsky, O.A.1    Schaper, K.-J.2
  • 24
    • 37049071153 scopus 로고
    • Hydrogen bonding Part 34. The factors that influence the solubility of gases and vapors in water at 298 K, and a new method for its determination
    • Abraham, M.H., Andonian-Haftvan, J., Whiting, G.S., Leo, A. and Taft, R. (1994) "Hydrogen bonding Part 34. The factors that influence the solubility of gases and vapors in water at 298 K, and a new method for its determination", J. Chem. Soc., Perkin Trans. 2, 1777-1791.
    • (1994) J. Chem. Soc., Perkin Trans. , vol.2 , pp. 1777-1791
    • Abraham, M.H.1    Andonian-Haftvan, J.2    Whiting, G.S.3    Leo, A.4    Taft, R.5
  • 25
    • 0001011568 scopus 로고    scopus 로고
    • QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients
    • Katritzky, A., Wang, Y., Sild, S., Tamm, T. and Karelson, M. (1998) "QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients", J. Chem. Inf. Comput. Sci. 38, 720-725.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 720-725
    • Katritzky, A.1    Wang, Y.2    Sild, S.3    Tamm, T.4    Karelson, M.5
  • 26
    • 0035226643 scopus 로고    scopus 로고
    • Molecular lipophilicity calculation of chemically heterogeneous drug molecules on the basis of structural similarity
    • Raevsky, O.A. (2001) "Molecular lipophilicity calculation of chemically heterogeneous drug molecules on the basis of structural similarity", SAR and QSAR Environ. Res. 12, 367-381.
    • (2001) SAR and QSAR Environ. Res. , vol.12 , pp. 367-381
    • Raevsky, O.A.1
  • 27
    • 0035739018 scopus 로고    scopus 로고
    • A novel approach for prediction of intestinal absorption of drugs in humans based on hydrogen bond descriptors and structural similarity
    • Raevsky, O.A., Schaper, K.-J., Artursson, P. and McFarland, J.W. (2001) "A novel approach for prediction of intestinal absorption of drugs in humans based on hydrogen bond descriptors and structural similarity", Quant. Struct.-Act. Relat. 20, 402-413.
    • (2001) Quant. Struct.-Act. Relat. , vol.20 , pp. 402-413
    • Raevsky, O.A.1    Schaper, K.-J.2    Artursson, P.3    McFarland, J.W.4
  • 28
    • 1042265247 scopus 로고    scopus 로고
    • Approaches to measure chemical similarity - A review
    • Nikolova, N. and Jaworska, J. (2003) "Approaches to measure chemical similarity - a review", QSAR Comb. Sci. 22, 1006-1026.
    • (2003) QSAR Comb. Sci. , vol.22 , pp. 1006-1026
    • Nikolova, N.1    Jaworska, J.2
  • 29
    • 0001085722 scopus 로고
    • The linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids
    • Hansch, C., Quinlan, J.E. and Lawrence, G.L. (1968) "The linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids", J. Org. Chem. 33, 347-350.
    • (1968) J. Org. Chem. , vol.33 , pp. 347-350
    • Hansch, C.1    Quinlan, J.E.2    Lawrence, G.L.3
  • 30
    • 0029586174 scopus 로고
    • H-Bond contribution to octanol-water partition coefficients of polar compounds
    • Raevsky, O.A., Schaper, K.-J. and Seydel, J.K. (1995) "H-Bond contribution to octanol-water partition coefficients of polar compounds", Quant. Struct.-Activ. Relat. 14, 433-436.
    • (1995) Quant. Struct.-Activ. Relat. , vol.14 , pp. 433-436
    • Raevsky, O.A.1    Schaper, K.-J.2    Seydel, J.K.3
  • 31
    • 0002326531 scopus 로고    scopus 로고
    • Hydrogen bond strength estimation by means of the HYBOT program package
    • van de Waterbeemd, H., Testa, B. and Folkers, G., eds, Wiley-VCH, Weinheim, ISBN 3-906390-16-0
    • Raevsky, O.A. (1997) "Hydrogen bond strength estimation by means of the HYBOT program package", In: van de Waterbeemd, H., Testa, B. and Folkers, G., eds, Computer-Assisted Lead Finding and Optimization (Wiley-VCH, Weinheim), ISBN 3-906390-16-0, pp 369-378.
    • (1997) Computer-Assisted Lead Finding and Optimization , pp. 369-378
    • Raevsky, O.A.1
  • 32
    • 1042265243 scopus 로고    scopus 로고
    • Analysis of water solubility data on the basis of HYBOT descriptors Part 2. Solubility of liquid chemicals and drugs
    • Schaper, K.-J., Kunz, B. and Raevsky, O.A. (2003) "Analysis of water solubility data on the basis of HYBOT descriptors Part 2. Solubility of liquid chemicals and drugs", QSAR Comb. Sci. 22, 943-958.
    • (2003) QSAR Comb. Sci. , vol.22 , pp. 943-958
    • Schaper, K.-J.1    Kunz, B.2    Raevsky, O.A.3
  • 33
    • 8344278626 scopus 로고    scopus 로고
    • Analysis of water solubility data on the basis of HYBOT descriptors. Part 3. Solubility of solid neutral chemicals and drugs
    • Raevsky, O.A., Raevskaja, O.E. and Schaper, K.-J. (2004) "Analysis of water solubility data on the basis of HYBOT descriptors. Part 3. Solubility of solid neutral chemicals and drugs", QSAR Comb. Sci. 23, 327-343.
    • (2004) QSAR Comb. Sci. , vol.23 , pp. 327-343
    • Raevsky, O.A.1    Raevskaja, O.E.2    Schaper, K.-J.3
  • 35
    • 0036022959 scopus 로고    scopus 로고
    • 3D hydrogen bond thermodynamics (HYBOT) potentials in molecular modeling
    • Raevsky, O.A. and Skvortsov, V.S. (2002) "3D hydrogen bond thermodynamics (HYBOT) potentials in molecular modeling", J. Comput.-Aided Mol. Des. 16, 1-10.
    • (2002) J. Comput.-Aided Mol. Des. , vol.16 , pp. 1-10
    • Raevsky, O.A.1    Skvortsov, V.S.2
  • 36
    • 85195081237 scopus 로고    scopus 로고
    • Registration N2002619496 of 05.02.02 by Russian State Department of Patents and Trade Agency. raevsky@ipac.ac.ru
    • Raevsky, O.A. and Skvortsov, V.S. (2002) HYBOT for UNIX, Registration N2002619496 of 05.02.02 by Russian State Department of Patents and Trade Agency. Online version: http://www.ibmh.msk.su/molpro (raevsky@ipac.ac.ru).
    • (2002) HYBOT for UNIX
    • Raevsky, O.A.1    Skvortsov, V.S.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.