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Volumn 38, Issue 3, 1998, Pages 450-456

Aqueous solubility prediction of drugs based on molecular topology and neural network modeling

Author keywords

[No Author keywords available]

Indexed keywords

DRUG; WATER;

EID: 0032061266     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci970100x     Document Type: Article
Times cited : (172)

References (30)
  • 1
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and Computional Approach to Estimate Solubility and Permeability in Drug Discovery and Development Settings
    • Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and Computional Approach to Estimate Solubility and Permeability in Drug Discovery and Development Settings. Adv. Drug. Del. Rev. 1997, 23, 3-25.
    • (1997) Adv. Drug. Del. Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 2
    • 0031569368 scopus 로고    scopus 로고
    • Serendipity Meets Precision: The Integration of Structure-Based Drug Design and Combinatorial Chemistry for Efficient Drug Discovery
    • Salemme, F. R.; Spurlino, J.; Bone, R. Serendipity Meets Precision: The Integration of Structure-Based Drug Design and Combinatorial Chemistry for Efficient Drug Discovery. Structure 1997, 5, 319-324.
    • (1997) Structure , vol.5 , pp. 319-324
    • Salemme, F.R.1    Spurlino, J.2    Bone, R.3
  • 3
    • 0030056288 scopus 로고    scopus 로고
    • Improved Method for Estimating Water Solubility from Octanol/Water Partition Coefficient
    • Meylan, W. M.; Howard, P. H., Boethling, R. S. Improved Method for Estimating Water Solubility from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 1996, 15, 100-106.
    • (1996) Environ. Toxicol. Chem. , vol.15 , pp. 100-106
    • Meylan, W.M.1    Howard, P.H.2    Boethling, R.S.3
  • 4
    • 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. Comp. Sci. 1992, 32, 474-482.
    • (1992) J. Chem. Inf. Comp. Sci. , vol.32 , pp. 474-482
    • Klopman, G.1    Wang, S.2    Balthasar, D.M.3
  • 5
    • 0028160180 scopus 로고
    • Prediction of Aqueous Solubility and Octanol-Water Partition Coefficient for Pesticides Based on Their Molecular Structure
    • Patil, G. S. Prediction of Aqueous Solubility and Octanol-Water Partition Coefficient for Pesticides Based on Their Molecular Structure. J. Hazard. Mater. 1994, 36, 35-43.
    • (1994) J. Hazard. Mater. , vol.36 , pp. 35-43
    • Patil, G.S.1
  • 6
    • 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
  • 7
    • 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
  • 8
    • 0002615508 scopus 로고    scopus 로고
    • Prediction of Aqueous Solubility for a Diverse Set of Heteroatom- Containing Organic Compounds Using a Quantitative Structure-Property Relationship
    • Sutter, J. M.; Jurs, P. C. Prediction of Aqueous Solubility for a Diverse Set of Heteroatom- Containing Organic Compounds Using a Quantitative Structure-Property Relationship. J. Chem. Inf. Comp. Sci. 1996, 36, 100-107.
    • (1996) J. Chem. Inf. Comp. Sci. , vol.36 , pp. 100-107
    • Sutter, J.M.1    Jurs, P.C.2
  • 9
    • 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
  • 10
    • 0029404240 scopus 로고
    • Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological and Valence State Information
    • Hall, L. H.; Kier, L. B. Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological and Valence State Information. J. Chem. Inf. Comp. Sci. 1995, 35, 1039-1045.
    • (1995) J. Chem. Inf. Comp. Sci. , vol.35 , pp. 1039-1045
    • Hall, L.H.1    Kier, L.B.2
  • 11
    • 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
  • 12
    • 0019166075 scopus 로고
    • Solubility and Partitioning I: Solubility of Nonelectrolytes in Water
    • Yalkowsky, S. H.; Valvani, S. C. Solubility and Partitioning I: Solubility of Nonelectrolytes in Water. J. Pharm. Sci. 1980, 69, 912-922.
    • (1980) J. Pharm. Sci. , vol.69 , pp. 912-922
    • Yalkowsky, S.H.1    Valvani, S.C.2
  • 13
    • 0014043601 scopus 로고
    • Ionization Constants and Water Solubilities of Some Aminoalkylphenothiazine Tranquillizers and Related Compounds
    • Green, A. L. Ionization Constants and Water Solubilities of Some Aminoalkylphenothiazine Tranquillizers and Related Compounds, J. Pharm. Pharmacol. 1966, 19, 10-16.
    • (1966) J. Pharm. Pharmacol. , vol.19 , pp. 10-16
    • Green, A.L.1
  • 14
    • 0014810446 scopus 로고
    • An Investigation of the Distribution Coefficients of Some Androgen Esters Using Paper Chromatography
    • Bowen, D. B.; James, K. C.; Roberts, M. J. An Investigation of the Distribution Coefficients of Some Androgen Esters Using Paper Chromatography. J. Pharm. Pharmacol. 1970, 22, 518-522.
    • (1970) J. Pharm. Pharmacol. , vol.22 , pp. 518-522
    • Bowen, D.B.1    James, K.C.2    Roberts, M.J.3
  • 16
    • 0018702799 scopus 로고
    • Solubility Determination of Barely Aqueous-Soluble Organic Solids
    • Higuchi, T.; Shih, F.-M.; Kimura, T.; Rytting, J. H. Solubility Determination of Barely Aqueous-Soluble Organic Solids. J. Pharm. Sci. 1979, 68, 1267-1272.
    • (1979) J. Pharm. Sci. , vol.68 , pp. 1267-1272
    • Higuchi, T.1    Shih, F.-M.2    Kimura, T.3    Rytting, J.H.4
  • 17
    • 0020599769 scopus 로고
    • Solubility and Partitioning VI: Octanol Solubility and Octanol-Water Partition Coefficients
    • Yalkowsky, S. H.; Valvani, S. C.; Roseman, T. J. Solubility and Partitioning VI: Octanol Solubility and Octanol-Water Partition Coefficients. J. Pharm. Sci. 1983, 72, 866-870.
    • (1983) J. Pharm. Sci. , vol.72 , pp. 866-870
    • Yalkowsky, S.H.1    Valvani, S.C.2    Roseman, T.J.3
  • 18
    • 0023152025 scopus 로고
    • Solubility and Partitioning VII: Solubility of Barbiturates in Water
    • Pinal, R.; Yalkowsky, S. H. Solubility and Partitioning VII: Solubility of Barbiturates in Water. J. Pharm. Sci. 1987, 76, 75-85.
    • (1987) J. Pharm. Sci. , vol.76 , pp. 75-85
    • Pinal, R.1    Yalkowsky, S.H.2
  • 20
    • 0028282481 scopus 로고
    • Quantitative Structure-Pharmacokinetic Relationships for Systemic Drug Distribution Kinetics not Confined to a Congeneric Series
    • Herman, R. A.; Veng-Pedersen, P. Quantitative Structure-Pharmacokinetic Relationships for Systemic Drug Distribution Kinetics not Confined to a Congeneric Series. J. Pharm. Sci. 1994, 83, 423-428.
    • (1994) J. Pharm. Sci. , vol.83 , pp. 423-428
    • Herman, R.A.1    Veng-Pedersen, P.2
  • 21
    • 0028340366 scopus 로고
    • Estimation and Correlation of Drug Water Solubility with Pharmacological Parameters Required for Biological Activity
    • Morelock, M. M.; Choi, L. L.; Bell, G. L.; Wright, J. L. Estimation and Correlation of Drug Water Solubility with Pharmacological Parameters Required for Biological Activity. J. Pharm. Sci. 1994, 83, 948-952.
    • (1994) J. Pharm. Sci. , vol.83 , pp. 948-952
    • Morelock, M.M.1    Choi, L.L.2    Bell, G.L.3    Wright, J.L.4
  • 22
    • 0028064675 scopus 로고
    • Physico-Chemical Properties of Barbituric Acid Derivatives: IV. Solubilities of 5,5-disubstituted Barbituric Acids in Water
    • Prankerd, R. J.; McKeown, R. H. Physico-Chemical Properties of Barbituric Acid Derivatives: IV. Solubilities of 5,5-disubstituted Barbituric Acids in Water. Int. J. Pharm. 1994, 112, 1-15.
    • (1994) Int. J. Pharm. , vol.112 , pp. 1-15
    • Prankerd, R.J.1    McKeown, R.H.2
  • 23
    • 0029557485 scopus 로고
    • Solubility and Solubilization Properties of Non-Steroidal Antiinflammatory Drugs
    • Fini, A.; Fazio, G.; Feroci, G. Solubility and Solubilization Properties of Non-Steroidal Antiinflammatory Drugs. Int. J. Pharm. 1995, 126, 95-102.
    • (1995) Int. J. Pharm. , vol.126 , pp. 95-102
    • Fini, A.1    Fazio, G.2    Feroci, G.3
  • 24
    • 0030003789 scopus 로고    scopus 로고
    • Estimation of the Increase in Solubility of Drugs as a Function of Bile Salt Concentration
    • Mithani, S. D.; Bakatselou, V.; tenHoor, C. N.; Dressman, J. B. Estimation of the Increase in Solubility of Drugs as a Function of Bile Salt Concentration. Pharm. Res. 1996, 13, 163-167.
    • (1996) Pharm. Res. , vol.13 , pp. 163-167
    • Mithani, S.D.1    Bakatselou, V.2    Tenhoor, C.N.3    Dressman, J.B.4
  • 25
    • 0000868031 scopus 로고    scopus 로고
    • Modeling Purines and Pyrimidines with the Linear Combination of Connectivity Indices - Molecular Connectivity LCCI-MC Methodol
    • Pogliani, L. Modeling Purines and Pyrimidines With the Linear Combination of Connectivity Indices - Molecular Connectivity LCCI-MC Methodol. J. Chem. Inf. Comput. Sci. 1996, 36, 1082-1091.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 1082-1091
    • Pogliani, L.1
  • 28
    • 0029065819 scopus 로고
    • Prediction of Receptor Properties and Binding Affinity of Ligands to Benzodiazepine/GABA Receptors Using Artificial Neural Networks
    • Maddalena, D. J.; Johnston, G. A. R. Prediction of Receptor Properties and Binding Affinity of Ligands to Benzodiazepine/GABA Receptors Using Artificial Neural Networks. J. Med. Chem. 1995, 38, 715-724.
    • (1995) J. Med. Chem. , vol.38 , pp. 715-724
    • Maddalena, D.J.1    Johnston, G.A.R.2
  • 30
    • 0030914681 scopus 로고    scopus 로고
    • Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans
    • Palm, K.; Stenberg, P.; Luthman, K.; Artursson, P. Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans. Pharm. Res. 1997, 14, 568-571.
    • (1997) Pharm. Res. , vol.14 , pp. 568-571
    • Palm, K.1    Stenberg, P.2    Luthman, K.3    Artursson, P.4


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