-
1
-
-
0030900210
-
Neural Network Modeling for Estimation of the Aqueous Solubility of Structurally Related Drugs
-
Huuskonen, J.; Salo, J.; 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, J.2
Taskinen, J.3
-
2
-
-
0031058468
-
The Hydrophobic Propensity of Water toward Amphiprotic Solutes: Prediction and Molecular Origin of the Aqueous Solubility of Aliphatic Alcohols
-
Ruelle, P.; Kesselring, U. W. The Hydrophobic Propensity of Water toward Amphiprotic Solutes: Prediction and Molecular Origin of the Aqueous Solubility of Aliphatic Alcohols. J. Pharm. Sci. 1997, 86, 179-186.
-
(1997)
J. Pharm. Sci.
, vol.86
, pp. 179-186
-
-
Ruelle, P.1
Kesselring, U.W.2
-
3
-
-
0026914713
-
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
-
4
-
-
0028160180
-
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
-
5
-
-
33748720639
-
Prediction of the Aqueous Solubility of Proton-Acceptor Oxygen-Containing Compounds by the Mobile Order Solubility Model
-
Ruelle, P.; Kesselring, U. W. Prediction of the Aqueous Solubility of Proton-Acceptor Oxygen-Containing Compounds by the Mobile Order Solubility Model. J. Chem. Soc., Faraday Trans. 1997, 93, 2049-2052.
-
(1997)
J. Chem. Soc., Faraday Trans.
, vol.93
, pp. 2049-2052
-
-
Ruelle, P.1
Kesselring, U.W.2
-
6
-
-
0027078680
-
A New Method for the Estimation of the Aqueous Solubility of Organic Compounds
-
Bodor, N.; Huang, M. 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.2
-
7
-
-
0026352974
-
Neural Network Studies. 1. Estimation of the Aqueous Solubility of Organic Compounds
-
Bodor, N.; Harget, A.; Huang, M. Neural Network Studies. 1. Estimation of the Aqueous Solubility of Organic Compounds. J. Am. Chem. Soc. 1991, 113, 9480-9483.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 9480-9483
-
-
Bodor, N.1
Harget, A.2
Huang, M.3
-
8
-
-
84990669498
-
Neural Network Studies. 4. An Extended Study of the Aqueous Solubility of Organic Compounds
-
John Wiley & Sons: New York
-
Bodor, N.; Huang, M.; Harget, A. Neural Network Studies. 4. An Extended Study of the Aqueous Solubility of Organic Compounds. International Journal of Quantum Chemistry: Quantum Chemistry Symposium Vol. 26; John Wiley & Sons: New York, 1992; 853-867.
-
(1992)
International Journal of Quantum Chemistry: Quantum Chemistry Symposium
, vol.26
, pp. 853-867
-
-
Bodor, N.1
Huang, M.2
Harget, A.3
-
9
-
-
0026147366
-
Development of an Automatic Estimation System for Both the Partition Coefficient and Aqueous Solubility
-
Suzuki, T. Development of an Automatic Estimation System for Both the Partition Coefficient and Aqueous Solubility. J. Comput.-Aided Mol Design 1991, 5, 149-166.
-
(1991)
J. Comput.-Aided Mol Design
, vol.5
, pp. 149-166
-
-
Suzuki, T.1
-
10
-
-
84962381563
-
Molecular Surface Calculations on Organic Compounds. Molecular area-Aqueous Solubility Relationships
-
Silla, E.; Tuñón, I.; Villar, F.; Pascual-Ahuir, J. L. Molecular Surface Calculations on Organic Compounds. Molecular area-Aqueous Solubility Relationships. J. Mol Struct. (THEOCHEM) 1992, 254, 369-377.
-
(1992)
J. Mol Struct. (THEOCHEM)
, vol.254
, pp. 369-377
-
-
Silla, E.1
Tuñón, I.2
Villar, F.3
Pascual-Ahuir, J.L.4
-
11
-
-
0030070414
-
Correlation Analysis between Watersolubility, Octanol - Water Partition Coefficient and Melting Point Based on Clustering
-
Nouwen, J.; Hansen, B. Correlation Analysis Between Watersolubility, Octanol - water Partition Coefficient and Melting Point Based on Clustering. Quant. Struct.-Act. Relat. 1996, 15, 17-30.
-
(1996)
Quant. Struct.-Act. Relat.
, vol.15
, pp. 17-30
-
-
Nouwen, J.1
Hansen, B.2
-
12
-
-
0029090944
-
A Thermodynamic Analysis of the Relationships between Molecular Size, Hydrophobicity, Aqueous Solubility and Octanol-water Partitioning of Organic Chemicals
-
Zhang, X.; Gobas, F. A. P. C. A Thermodynamic Analysis of the Relationships Between Molecular Size, Hydrophobicity, Aqueous Solubility and Octanol-water Partitioning of Organic Chemicals. Chemosphere 1995, 31, 3501-3521.
-
(1995)
Chemosphere
, vol.31
, pp. 3501-3521
-
-
Zhang, X.1
Gobas, F.A.P.C.2
-
13
-
-
0028146059
-
Estimation of Aqueous Solubility, Octanol/Water Partition Coefficient, and Henry's Law Constant for Polychlorinated Biphenyls Using UNIFAC
-
Li, A.; Doucette, W. J.; Andren, A. W. Estimation of Aqueous Solubility, Octanol/Water Partition Coefficient, and Henry's Law Constant for Polychlorinated Biphenyls Using UNIFAC. Chemosphere 1994, 29, 657-669.
-
(1994)
Chemosphere
, vol.29
, pp. 657-669
-
-
Li, A.1
Doucette, W.J.2
Andren, A.W.3
-
14
-
-
0027302459
-
Estimation of the Aqueous Solubility of Complex Organic Compounds
-
Yalkowsky, S. H. Estimation of the Aqueous Solubility of Complex Organic Compounds. Chemosphere 1993, 26, 1239-1261.
-
(1993)
Chemosphere
, vol.26
, pp. 1239-1261
-
-
Yalkowsky, S.H.1
-
15
-
-
0028974572
-
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
-
16
-
-
0002615508
-
Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure-Property Relationship
-
Sutler, 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. Comput. Sci. 1996, 36, 100-107.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 100-107
-
-
Sutler, J.M.1
Jurs, P.C.2
-
17
-
-
0028429968
-
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
-
18
-
-
0028465367
-
Prediction of Boiling Points and Critical Temperatures of Industrially Important Organic Compounds from Molecular Structure
-
Egolf, L. M.; Wessel, M. D.; Jurs, P. C. Prediction of Boiling Points and Critical Temperatures of Industrially Important Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 1994. 34, 947-956.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 947-956
-
-
Egolf, L.M.1
Wessel, M.D.2
Jurs, P.C.3
-
19
-
-
0000118057
-
Prediction of Normal Boiling Points for a Diverse Set of Industrially Important Organic Compounds from Molecular Structure
-
Wessel, M. D.; Jurs, P. C. Prediction of Normal Boiling Points for a Diverse Set of Industrially Important Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 1995, 35, 841-850.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 841-850
-
-
Wessel, M.D.1
Jurs, P.C.2
-
20
-
-
0043287365
-
Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure
-
Engelhardt, H. L.; Jurs, P. C. Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 1997, 37, 478-484.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 478-484
-
-
Engelhardt, H.L.1
Jurs, P.C.2
-
21
-
-
0000322343
-
Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure
-
Mitchell, B. E.; Jurs, P. C. Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 1997, 37, 538-547.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 538-547
-
-
Mitchell, B.E.1
Jurs, P.C.2
-
22
-
-
10344253046
-
Development and Use of Charged Partial Surface Area Structural Descriptors in Computer-Assisted Quantitative Structure-Property Relationship Studies
-
Stanton, D. T.; Jurs, P. C. Development and Use of Charged Partial Surface Area Structural Descriptors in Computer-Assisted Quantitative Structure-Property Relationship Studies. Anal. Chem. 1990, 62, 2323-2329.
-
(1990)
Anal. Chem.
, vol.62
, pp. 2323-2329
-
-
Stanton, D.T.1
Jurs, P.C.2
-
24
-
-
0002841895
-
Studies of Chemical Structure-Biological Activity Relations Using Pattern Recognition
-
Olson, E. C. Christoffersen, R, E., Eds.; The American Chemical Society: Washington, D. C., Chapter 4
-
Jurs, P. C.; Chou, J. T.; Yuan, M. Studies of Chemical Structure-Biological Activity Relations Using Pattern Recognition. In Computer-Assisted Drug Design: Olson, E. C. Christoffersen, R, E., Eds.; The American Chemical Society: Washington, D. C., 1979; Chapter 4.
-
(1979)
Computer-Assisted Drug Design
-
-
Jurs, P.C.1
Chou, J.T.2
Yuan, M.3
-
26
-
-
0004045548
-
Selection of Molecular Descriptors for Quantitative Structure - Activity Relationships
-
Kalivas, J. H., Ed.; Elsevier Science Publishers B. V.: Amsterdam, Chapter 5
-
Sutter, J. M.; Jurs, P. C. Selection of Molecular Descriptors for Quantitative Structure - Activity Relationships. In Adaption of Simulated Annealing to Chemical Problems; Kalivas, J. H., Ed.; Elsevier Science Publishers B. V.: Amsterdam, 1995: Chapter 5.
-
(1995)
Adaption of Simulated Annealing to Chemical Problems
-
-
Sutter, J.M.1
Jurs, P.C.2
-
27
-
-
0029230341
-
Automated Descriptor Selection for Quantitative Structure - Activity Relationships Using Generalized Simulated Annealing
-
Sutter, J. M.; Dixon, S. L.; Jurs, P. C. Automated Descriptor Selection for Quantitative Structure - Activity Relationships Using Generalized Simulated Annealing. J. Chem. Inf. Comput. Sci. 1995, 35, 77-84.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 77-84
-
-
Sutter, J.M.1
Dixon, S.L.2
Jurs, P.C.3
-
28
-
-
0028287738
-
Quantitative Structure-Activity Relationships for Toxicity of Phenols Using Regression Analysis and Computational Neural Networks
-
Xu, L.; Ball, J. W.; Dixon, S. L.; Jurs, P. C. Quantitative Structure-Activity Relationships for Toxicity of Phenols Using Regression Analysis and Computational Neural Networks. Environmental Toxicol. Chem. 1994, 13, 841-851.
-
(1994)
Environmental Toxicol. Chem.
, vol.13
, pp. 841-851
-
-
Xu, L.1
Ball, J.W.2
Dixon, S.L.3
Jurs, P.C.4
-
29
-
-
85034307090
-
Comparison of Five Computational Methods for the Calculation of Aqueous Solubility-I: Construction of Data Set and Comparison of Results from SPARC, TLSER, and UNIFAC Solvation Models
-
Chicago
-
Lee, R.; Dung, M.; Verlin, J.; Carreira, L.; Famini, G.; Hilderbrandt, R.; Frazer, J.; Heckler, C.; Mishra, R. S. Comparison of Five Computational Methods for the Calculation of Aqueous Solubility-I: Construction of Data Set and Comparison of Results from SPARC, TLSER, and UNIFAC Solvation Models: Presented at the 210th American Chemical Society National Meeting; Chicago, 1995.
-
(1995)
210th American Chemical Society National Meeting
-
-
Lee, R.1
Dung, M.2
Verlin, J.3
Carreira, L.4
Famini, G.5
Hilderbrandt, R.6
Frazer, J.7
Heckler, C.8
Mishra, R.S.9
-
30
-
-
85034308869
-
Comparison of Five Computational Methods for the Calculation of Aqueous Solubility-II: QSPR Predictions Based on SIMS-Calculated Descriptors Using All Possible Subsets Regression (APSREG) and Partial Least-Squares (PLS) Analysis
-
Chicago
-
Verlin, J.; Dung, M.; Lee, R.; Hilderbrandt, R.; Heckler, C; Frazer, J.; Carreira, L.; Famini, G.; Mishra, R. S. Comparison of Five Computational Methods for the Calculation of Aqueous Solubility-II: QSPR Predictions Based on SIMS-Calculated Descriptors Using All Possible Subsets Regression (APSREG) and Partial Least-Squares (PLS) Analysis; Presented at the 210th American Chemical Society National Meeting; Chicago, 1995.
-
(1995)
210th American Chemical Society National Meeting
-
-
Verlin, J.1
Dung, M.2
Lee, R.3
Hilderbrandt, R.4
Heckler, C.5
Frazer, J.6
Carreira, L.7
Famini, G.8
Mishra, R.S.9
-
31
-
-
0003695446
-
-
College of Pharmacy, University of Arizona, Tucson, AZ
-
Yalkowsky, S. H. Adb, the ARIZONA dATAbASE of Aqueous Solubility: College of Pharmacy, University of Arizona, Tucson, AZ.
-
Adb, the ARIZONA DATAbASE of Aqueous Solubility
-
-
Yalkowsky, S.H.1
-
33
-
-
0012007370
-
Distance-Edge Topological Index -Research on Structure-Property Relationship of Alkanes
-
Cao, C. Distance-Edge Topological Index -Research on Structure-Property Relationship of Alkanes. Huaxue Tongbao 1996, 54, 533-538.
-
(1996)
Huaxue Tongbao
, vol.54
, pp. 533-538
-
-
Cao, C.1
-
35
-
-
85034282451
-
-
Sinkula, A. A., Valvani, S. C., Eds.; Quantum Chemistry Program Exchange No. 413; Marcel Dekker: New York, Chapter 10
-
Pearlman, R. S. In Physical Chemistry Properties of Drugs; Sinkula, A. A., Valvani, S. C., Eds.; Quantum Chemistry Program Exchange No. 413; Marcel Dekker: New York, 1980: Chapter 10.
-
(1980)
Physical Chemistry Properties of Drugs
-
-
Pearlman, R.S.1
-
36
-
-
0002233999
-
A Simple Method for the Representation, Quantification, and Comparison of the Volumes and Shapes of Chemical Compounds
-
Stouch, T. R.; Jurs, P. C. A Simple Method for the Representation, Quantification, and Comparison of the Volumes and Shapes of Chemical Compounds. J. Chem. Inf. Comput. Sci. 1986, 26, 4-12.
-
(1986)
J. Chem. Inf. Comput. Sci.
, vol.26
, pp. 4-12
-
-
Stouch, T.R.1
Jurs, P.C.2
-
37
-
-
0023324504
-
Molecular Shape and the Prediction of High-Performance Liquid Chromatographic Retention Indexes of Polycyclic Aromatic Hydrocarbons
-
Rohrbaugh, R. H.; Jurs, P. C. Molecular Shape and the Prediction of High-Performance Liquid Chromatographic Retention Indexes of Polycyclic Aromatic Hydrocarbons. Anal. Chem. 1987, 59, 1048-1054.
-
(1987)
Anal. Chem.
, vol.59
, pp. 1048-1054
-
-
Rohrbaugh, R.H.1
Jurs, P.C.2
-
38
-
-
18144404059
-
Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics
-
Katritzky, A. R.; Mu, L.; Lobanov, V. S.; Karelson, M. Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics. J. Phys. Chem. 1996, 100, 10400-10407.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10400-10407
-
-
Katritzky, A.R.1
Mu, L.2
Lobanov, V.S.3
Karelson, M.4
-
39
-
-
84986487067
-
Atomic Charge Calculations for Quantitative Structure-Property Relationships
-
Dixon, S. L.; Jurs, P. C. Atomic Charge Calculations for Quantitative Structure-Property Relationships. J. Comput. Chem. 1992, 13, 492-504.
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 492-504
-
-
Dixon, S.L.1
Jurs, P.C.2
-
41
-
-
0002456148
-
Quantum Chemical Descriptors for Linear Solvation Energy Relationships
-
Lowrey, A. H.; Cramer, C. J.; Urban, J. J.; Famini, G. R. Quantum Chemical Descriptors for Linear Solvation Energy Relationships. Computers Chem. 1995, 19, 209-215.
-
(1995)
Computers Chem.
, vol.19
, pp. 209-215
-
-
Lowrey, A.H.1
Cramer, C.J.2
Urban, J.J.3
Famini, G.R.4
-
42
-
-
0018709674
-
Chance Factors in Studies of Quantitative Structure - Activity Relationships
-
Topliss, J. G.; Edwards, R, P. Chance Factors in Studies of Quantitative Structure - Activity Relationships. J. Med. Chem. 1979, 22, 1238-1244.
-
(1979)
J. Med. Chem.
, vol.22
, pp. 1238-1244
-
-
Topliss, J.G.1
Edwards, R.P.2
-
44
-
-
77958398767
-
The Convergence of a Class of Double-Rank Minimization Algorithms
-
Broyden, C. G. The Convergence of a Class of Double-Rank Minimization Algorithms. J. Inst. Maths. Appl. 1970, 6, 76-90.
-
(1970)
J. Inst. Maths. Appl.
, vol.6
, pp. 76-90
-
-
Broyden, C.G.1
-
45
-
-
0014825610
-
A New Approach to Variable Metric Algorithms
-
Fletcher, R. A New Approach to Variable Metric Algorithms. Comput. J. 1970, 13, 317-322.
-
(1970)
Comput. J.
, vol.13
, pp. 317-322
-
-
Fletcher, R.1
-
46
-
-
84966251980
-
A Family of Variable-Metric Methods Derived by Variational Means
-
Goldfarb, D. A Family of Variable-Metric Methods Derived by Variational Means. Math. Comput. 1970, 24, 23-26.
-
(1970)
Math. Comput.
, vol.24
, pp. 23-26
-
-
Goldfarb, D.1
-
47
-
-
84968497764
-
Conditioning of quasi-Newton Methods for Function Minimizations
-
Shanno, D. F. Conditioning of quasi-Newton Methods for Function Minimizations. Math. Comput. 1970, 24, 647-656.
-
(1970)
Math. Comput.
, vol.24
, pp. 647-656
-
-
Shanno, D.F.1
-
49
-
-
0003764322
-
-
Elsevier: Amsterdam, Chapter 21
-
Massart, D. L.; Vandeginste, B. G. M.; Deming, S. N.; Michotte, Y.; Kaufman, L. Chemometrics: A Textbook; Elsevier: Amsterdam, 1988; Chapter 21.
-
(1988)
Chemometrics: A Textbook
-
-
Massart, D.L.1
Vandeginste, B.G.M.2
Deming, S.N.3
Michotte, Y.4
Kaufman, L.5
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