메뉴 건너뛰기




Volumn 40, Issue 3, 2000, Pages 773-777

Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001645890     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci9901338     Document Type: Article
Times cited : (309)

References (29)
  • 1
    • 0032015361 scopus 로고    scopus 로고
    • Identification of Biological Active Profiles Using Substructural Analysis and Genetic Algorithm
    • Gillet, V. J.; Willel, P.; Bradshaw, J. Identification of Biological Active Profiles Using Substructural Analysis and Genetic Algorithm. J. Chem. Inf. Comput. Sci. 1998, 38, 165-179.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 165-179
    • Gillet, V.J.1    Willel, P.2    Bradshaw, J.3
  • 4
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings
    • Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings. Adv. Drug Delivery Rev. 1997, 23, 3-25.
    • (1997) Adv. Drug Delivery Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 5
    • 0032600640 scopus 로고    scopus 로고
    • A Knowledge-Based Approach in Designing Combinatorial or Medical Chemistry Libraries for Drug Discovery. 1. a Qualitative and Quantitative Characterization of Known Drug Databases
    • Ghose, A. K.; Viswanadhan, V. N.; Wendoloski, J. J. A Knowledge-Based Approach in Designing Combinatorial or Medical Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases. J. Comb. Chem. 1999, 1, 55-68.
    • (1999) J. Comb. Chem. , vol.1 , pp. 55-68
    • Ghose, A.K.1    Viswanadhan, V.N.2    Wendoloski, J.J.3
  • 6
    • 0026914713 scopus 로고
    • Estimation of Aqueous Solubility of Organic Molecules by the Group Contribution Approach. Application to the Study of Biodegradation
    • Klopman, G.; Wang, S.; Balthasar, D. M. Estimation of Aqueous Solubility of Organic Molecules by the Group Contribution Approach. Application to the Study of Biodegradation. J. Chem. Inf. Comput. Sci. 1992, 32, 474-482.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 474-482
    • Klopman, G.1    Wang, S.2    Balthasar, D.M.3
  • 7
    • 0028990049 scopus 로고
    • Group Contribution Methods to Estimate Water Solubility of Organic Chemicals
    • Kühne, R.; Eben, R.-U.; Kleint, F.; Scmidt, G.; Schüürmann, G. Group Contribution Methods to Estimate Water Solubility of Organic Chemicals. Chemosphere 1995, 30, 2061-2077.
    • (1995) Chemosphere , vol.30 , pp. 2061-2077
    • Kühne, R.1    Eben, R.-U.2    Kleint, F.3    Scmidt, G.4    Schüürmann, G.5
  • 8
    • 0030561595 scopus 로고    scopus 로고
    • Aqueous Functional Group Activity Coefficients (AQUAFAC) 4: Application to Complex Organic Compounds
    • Lee, Y.-H.; Myrdal, P. B.; Yalkowsky, S. H. Aqueous Functional Group Activity Coefficients (AQUAFAC) 4: Application to Complex Organic Compounds. Chemosphere 1996, 33, 2129-2144.
    • (1996) Chemosphere , vol.33 , pp. 2129-2144
    • Lee, Y.-H.1    Myrdal, P.B.2    Yalkowsky, S.H.3
  • 9
    • 0023984875 scopus 로고
    • Prediction of Aqueous Solubility of Organic Chemicals Based on Molecular Structure
    • Nirmalakhandan, N. N.; Speece, R. E. Prediction of Aqueous Solubility of Organic Chemicals Based on Molecular Structure. Environ. Sci. Technol 1988, 22, 328-338.
    • (1988) Environ. Sci. Technol , vol.22 , pp. 328-338
    • Nirmalakhandan, N.N.1    Speece, R.E.2
  • 10
    • 0026352974 scopus 로고
    • Neural Network Studies. 1. Estimation of the Aqueous Solubilty of Organic Compounds
    • Bodor, N.; Huang, M.-J. Neural Network Studies. 1. Estimation of the Aqueous Solubilty of Organic Compounds. J. Am. Chem. Soc. 1991, 113, 9480-9483.
    • (1991) J. Am. Chem. Soc. , vol.113 , pp. 9480-9483
    • Bodor, N.1    Huang, M.-J.2
  • 11
    • 0027078680 scopus 로고
    • A New Method for the Estimation of the Aqueous Solubility of Organic Compounds
    • Bodor, N.; Huang, M.-J. A New Method for the Estimation of the Aqueous Solubility of Organic Compounds. J. Pharm. Sci. 1992, 81, 954-960.
    • (1992) J. Pharm. Sci. , vol.81 , pp. 954-960
    • Bodor, N.1    Huang, M.-J.2
  • 12
    • 0028160180 scopus 로고
    • Prediction of Aqueous Solubility and Octanol-Water Partition Coefficient for Pesticides Based on Their Molecular Structures
    • Patil, G. S. Prediction of Aqueous Solubility and Octanol-Water Partition Coefficient for Pesticides Based on Their Molecular Structures. J. Hazard. Mater. 1994, 36, 35-43.
    • (1994) J. Hazard. Mater. , vol.36 , pp. 35-43
    • Patil, G.S.1
  • 13
    • 0028429968 scopus 로고
    • Prediction of Aqueous Solubility of Organic Compounds
    • Nelson, T. M.; Jurs, P. C. Prediction of Aqueous Solubility of Organic Compounds. J. Chem. Inf. Comput. Sci. 1994, 34, 601-609.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 601-609
    • Nelson, T.M.1    Jurs, P.C.2
  • 14
    • 0002615508 scopus 로고    scopus 로고
    • Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds
    • Sutter, J. M.; Jurs, P. C. Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds. J. Chem. Inf. Comput. Sci. 1996, 36, 100-107.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 100-107
    • Sutter, J.M.1    Jurs, P.C.2
  • 15
    • 0030900210 scopus 로고    scopus 로고
    • Neural Network Modeling for Estimation of the Aqueous Solubility of Structurally Related Drugs
    • Huuskonen, J.; Salo, M.; Taskinen, J. Neural Network Modeling for Estimation of the Aqueous Solubility of Structurally Related Drugs. J. Pharm. Sci. 1997, 86, 450-454.
    • (1997) J. Pharm. Sci. , vol.86 , pp. 450-454
    • Huuskonen, J.1    Salo, M.2    Taskinen, J.3
  • 16
    • 0001515707 scopus 로고    scopus 로고
    • Correlation of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure
    • Huibers, P. D. T.; Katritzky, A. R. Correlation of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure. J. Chem. Inf. Comput. Sci. 1998, 38, 283-292.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 283-292
    • Huibers, P.D.T.1    Katritzky, A.R.2
  • 17
    • 0032061266 scopus 로고    scopus 로고
    • Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling
    • Huuskonen, J.; Salo, M.; Taskinen, J. Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling. J. Chem. Inf. Comput. Sci. 1998, 38, 450-456.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 450-456
    • Huuskonen, J.1    Salo, M.2    Taskinen, J.3
  • 18
    • 0000445633 scopus 로고    scopus 로고
    • Prediction of Aqueous Solubility of Organic-Compounds from Molecular Structure
    • Mitchell, B. E.; Jurs, P. C. Prediction of Aqueous Solubility of Organic-Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 1998, 38, 489-496.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 489-496
    • Mitchell, B.E.1    Jurs, P.C.2
  • 20
    • 0033046916 scopus 로고    scopus 로고
    • Prediction of Partition Coefficients Based on Atom-Type Electrotopological State Indices
    • Huuskonen, J. J.; Villa, A. E. P.; Tetko, I. V. Prediction of Partition Coefficients Based on Atom-Type Electrotopological State Indices. J. Pharm. Sci. 1999, 88, 229-233.
    • (1999) J. Pharm. Sci. , vol.88 , pp. 229-233
    • Huuskonen, J.J.1    Villa, A.E.P.2    Tetko, I.V.3
  • 22
    • 0003856787 scopus 로고
    • SRC Environmental Science Center: Syracuse, NY
    • Syracuse Research Corporation. Physical/Chemical Property Database (PHYSOPROP); SRC Environmental Science Center: Syracuse, NY, 1994.
    • (1994) Physical/Chemical Property Database (PHYSOPROP)
  • 24
    • 0022636023 scopus 로고
    • Shape Indices of Orders One and Three from Molecular Graphs
    • Kier, L. B. Shape Indices of Orders One and Three from Molecular Graphs. Quant. Struct.-Act. Relut. 1986, 5, 1-7.
    • (1986) Quant. Struct.-Act. Relut. , vol.5 , pp. 1-7
    • Kier, L.B.1
  • 25
    • 0029404240 scopus 로고
    • Electrotopological State Indices for Atoms Types: A Novel Combination of Electronic, Topological and Valence State Information
    • Hall, L. H.; Kier, L. B. Electrotopological State Indices for Atoms Types: A Novel Combination of Electronic, Topological and Valence State Information. J. Client. Inf. Comput. Sci. 1995, 35, 1039-1045.
    • (1995) J. Client. Inf. Comput. Sci. , vol.35 , pp. 1039-1045
    • Hall, L.H.1    Kier, L.B.2
  • 26
    • 0000497238 scopus 로고    scopus 로고
    • Boiling Point and Critical Temperature of a Heterogeneous Data Set: QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks
    • Hall, L. H.; Story, C. T. Boiling Point and Critical Temperature of a Heterogeneous Data Set: QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks. J. Chem. Inf. Comput. Sci. 1996, 36, 1004-1014.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 1004-1014
    • Hall, L.H.1    Story, C.T.2
  • 27
    • 0000513993 scopus 로고
    • Artificial Neural Networks: Application and Chance Effects for QSAR Data Analysis
    • Manallack, D. T.; Livingstone, D. J. Artificial Neural Networks: Application and Chance Effects for QSAR Data Analysis, Med. Chem. Rev. 1992, 2, 181-190.
    • (1992) Med. Chem. Rev. , vol.2 , pp. 181-190
    • Manallack, D.T.1    Livingstone, D.J.2
  • 28
    • 0026075594 scopus 로고
    • Application of Neural Notworks in Quantitative Structure Activity Relationships of Dihydrofolate Reductase Inhibitors
    • Andrea, T. A.; Kalayeh, H. Application of Neural Notworks in Quantitative Structure Activity Relationships of Dihydrofolate Reductase Inhibitors. J. Med. Chem. 1991, 34, 2824-2836.
    • (1991) J. Med. Chem. , vol.34 , pp. 2824-2836
    • Andrea, T.A.1    Kalayeh, H.2
  • 29
    • 0028974572 scopus 로고
    • AQUAFAC 3: Aqueous Functional Group Activity Coefficients: Application to the Estimation of Aqueous Solubility
    • Myrdal, P. B.; Manka, A. M.; Yalkowsky, S. H. AQUAFAC 3: Aqueous Functional Group Activity Coefficients: Application to the Estimation of Aqueous Solubility. Chemosphere 1995, 30, 1619-1637.
    • (1995) Chemosphere , vol.30 , pp. 1619-1637
    • Myrdal, P.B.1    Manka, A.M.2    Yalkowsky, S.H.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.