-
2
-
-
17044455173
-
Comparison of Predictive Ability of Water Solubility QSPR Models Generated by MLR, PLS and ANN Methods
-
Erös, D.; Kéria, G.; Kövesdi, I.; Szántai-Kis, C.; Mészáros, G.; Örfi, L. Comparison of Predictive Ability of Water Solubility QSPR Models Generated by MLR, PLS and ANN Methods. Mini-Rev. Med. Chem. 2004, 4, 167-177.
-
(2004)
Mini-Rev. Med. Chem
, vol.4
, pp. 167-177
-
-
Erös, D.1
Kéria, G.2
Kövesdi, I.3
Szántai-Kis, C.4
Mészáros, G.5
Örfi, L.6
-
3
-
-
13544270908
-
Predicting aqueous solubility from structure
-
Delaney, J. S. Predicting aqueous solubility from structure. Drug. Discov. Today 2005, 10, 289-295.
-
(2005)
Drug. Discov. Today
, vol.10
, pp. 289-295
-
-
Delaney, J.S.1
-
4
-
-
0027302459
-
Estimation of the aqueous solubility of complex organic molecules
-
Yalkowsky, S. H.; Pinal, R. Estimation of the aqueous solubility of complex organic molecules. Chemosphere. 1993, 26, 1239-1261.
-
(1993)
Chemosphere
, vol.26
, pp. 1239-1261
-
-
Yalkowsky, S.H.1
Pinal, R.2
-
5
-
-
0035138216
-
Estimation of the aqueous solubility I: Application to organic nonelectrolytes
-
Jain, N.; Yalkowsky, S. H. Estimation of the aqueous solubility I: Application to organic nonelectrolytes. J. Pharm. Sci. 2001, 90, 234-252.
-
(2001)
J. Pharm. Sci
, vol.90
, pp. 234-252
-
-
Jain, N.1
Yalkowsky, S.H.2
-
6
-
-
0035526154
-
Comparison of Two Methods for Predicting Aqueous Solubility
-
Peterson, D. L.; Yalkowsky, S. H. Comparison of Two Methods for Predicting Aqueous Solubility. J. Chem. Inf. Model. 2001, 41, 1531-1534.
-
(2001)
J. Chem. Inf. Model
, vol.41
, pp. 1531-1534
-
-
Peterson, D.L.1
Yalkowsky, S.H.2
-
7
-
-
0037149195
-
Aqueous Solubility-Molecular Size Relationships: A Mechanistic Case Study Using C10- to C19-Alkanes
-
Tolls, J.; Dijk, J. V.; Verbruggen, E. J. M.; Hermens, J. L. M.; Loeprecht, B.; Schuurmann, G. Aqueous Solubility-Molecular Size Relationships: A Mechanistic Case Study Using C10- to C19-Alkanes. J. Phys. Chem. A 2002, 106, 2760-2765.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 2760-2765
-
-
Tolls, J.1
Dijk, J.V.2
Verbruggen, E.J.M.3
Hermens, J.L.M.4
Loeprecht, B.5
Schuurmann, G.6
-
8
-
-
0036174062
-
Prediction of the aqueous solubility: Comparison of the general solubility equation and the method using an amended solvation energy relationship
-
Yang, G.; Ran, Y.; Yalkowsky, S. H. Prediction of the aqueous solubility: Comparison of the general solubility equation and the method using an amended solvation energy relationship. J. Pharm. Sci. 2002, 91, 517-533.
-
(2002)
J. Pharm. Sci
, vol.91
, pp. 517-533
-
-
Yang, G.1
Ran, Y.2
Yalkowsky, S.H.3
-
9
-
-
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. Model. 1992, 32, 474-482.
-
(1992)
J. Chem. Inf. Model
, vol.32
, pp. 474-482
-
-
Klopman, G.1
Wang, S.2
Balthasar, D.M.3
-
10
-
-
0028990049
-
Group Contribution Methods to Estimate Water Solubility of Organic Chemicals
-
Kühne, R.; Ebert, R.-U.; Kleint, F.; Schmidt, 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
Ebert, R.-U.2
Kleint, F.3
Schmidt, G.4
Schüürmann, G.5
-
11
-
-
0035273557
-
Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach
-
Klopman, G.; Zhu, H. Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach. J. Chem. Inf. Model. 2001, 41, 439-445.
-
(2001)
J. Chem. Inf. Model
, vol.41
, pp. 439-445
-
-
Klopman, G.1
Zhu, H.2
-
12
-
-
1542741028
-
-
Hou, T. J.; Xia, K.; Zhang, W.; Xu, X. J. ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach. J. Chem. Inf. Model. 2004, 44, 266-275.
-
Hou, T. J.; Xia, K.; Zhang, W.; Xu, X. J. ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach. J. Chem. Inf. Model. 2004, 44, 266-275.
-
-
-
-
13
-
-
0023984875
-
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
-
14
-
-
0028429968
-
Prediction of Aqueous Solubility of Organic Compounds
-
Nelson, T. M.; Jurs, P. C. Prediction of Aqueous Solubility of Organic Compounds. J. Chem. Inf. Model. 1994, 34, 601-609.
-
(1994)
J. Chem. Inf. Model
, vol.34
, pp. 601-609
-
-
Nelson, T.M.1
Jurs, P.C.2
-
15
-
-
0001515707
-
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. Model. 1998, 38, 283-292.
-
(1998)
J. Chem. Inf. Model
, vol.38
, pp. 283-292
-
-
Huibers, P.D.T.1
Katritzky, A.R.2
-
16
-
-
0032061266
-
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. Model. 1998, 38, 450-456.
-
(1998)
J. Chem. Inf. Model
, vol.38
, pp. 450-456
-
-
Huuskonen, J.1
Salo, M.2
Taskinen, J.3
-
17
-
-
0000445633
-
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. Model. 1998, 38, 489-496.
-
(1998)
J. Chem. Inf. Model
, vol.38
, pp. 489-496
-
-
Mitchell, B.E.1
Jurs, P.C.2
-
18
-
-
0032125004
-
Prediction of aqueous solubility coefficients of polychlorinated biphenyls by use of computer-calculated molecular properties
-
Makino, M. Prediction of aqueous solubility coefficients of polychlorinated biphenyls by use of computer-calculated molecular properties. Environ. Int. 1998, 24, 653-663.
-
(1998)
Environ. Int
, vol.24
, pp. 653-663
-
-
Makino, M.1
-
19
-
-
0001645890
-
Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology
-
Huuskonen, J. Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology. J. Chem. Inf. Model. 2000, 40, 773-777.
-
(2000)
J. Chem. Inf. Model
, vol.40
, pp. 773-777
-
-
Huuskonen, J.1
-
20
-
-
0035470294
-
-
Yaffe, D.; Cohen, Y.; Espinosa, G.; Arenas, A.; Giralt, F. A Fuzzy ARTMAP Based on Quantitative Structure-Property Relationships (QSPRs) for Predicting Aqueous Solubility of Organic Compounds. J. Chem. Inf. Model. 2001, 41, 1177-1207.
-
Yaffe, D.; Cohen, Y.; Espinosa, G.; Arenas, A.; Giralt, F. A Fuzzy ARTMAP Based on Quantitative Structure-Property Relationships (QSPRs) for Predicting Aqueous Solubility of Organic Compounds. J. Chem. Inf. Model. 2001, 41, 1177-1207.
-
-
-
-
21
-
-
0035498340
-
Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 1. Aqueous Solubility
-
Liu, R.; So, S. S. Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 1. Aqueous Solubility. J. Chem. Inf. Model. 2001, 41, 1633-1639.
-
(2001)
J. Chem. Inf. Model
, vol.41
, pp. 1633-1639
-
-
Liu, R.1
So, S.S.2
-
22
-
-
0037198850
-
Predicting aqueous solubility of chlorinated hydrocarbons from molecular structure
-
Delgado, E. J. Predicting aqueous solubility of chlorinated hydrocarbons from molecular structure. Fluid. Phase. Equilibr. 2002, 199, 101-107.
-
(2002)
Fluid. Phase. Equilibr
, vol.199
, pp. 101-107
-
-
Delgado, E.J.1
-
23
-
-
0036115689
-
Estimation of Aqueous Solubility of Organic Compounds with QSPR Approach
-
Hua, G.; Veerabahu, S.; Pil, L. Estimation of Aqueous Solubility of Organic Compounds with QSPR Approach. Pharm. Res. 2002, 19, 497-503.
-
(2002)
Pharm. Res
, vol.19
, pp. 497-503
-
-
Hua, G.1
Veerabahu, S.2
Pil, L.3
-
24
-
-
0036757543
-
High-Throughput, In Silico Prediction of Aqueous Solubility Based on One- and Two-Dimensional Descriptors
-
Engkvist, O.; Wrede, P. High-Throughput, In Silico Prediction of Aqueous Solubility Based on One- and Two-Dimensional Descriptors. J. Chem. Inf. Model. 2002, 42, 1247-1249.
-
(2002)
J. Chem. Inf. Model
, vol.42
, pp. 1247-1249
-
-
Engkvist, O.1
Wrede, P.2
-
25
-
-
0035991642
-
Prediction of aqueous solubility of organic compounds using a quantitative structure-property relationship
-
Chen, X.-Q.; Cho, S. J.; Li, Y.; Venkatesh, S. Prediction of aqueous solubility of organic compounds using a quantitative structure-property relationship. J. Pharm. Sci. 2002, 91, 1838-1852.
-
(2002)
J. Pharm. Sci
, vol.91
, pp. 1838-1852
-
-
Chen, X.-Q.1
Cho, S.J.2
Li, Y.3
Venkatesh, S.4
-
26
-
-
0347419177
-
Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors
-
Yan, A.; Gasteiger, J. Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors. Qsar. Comb. Sci 2003, 22, 821-829.
-
(2003)
Qsar. Comb. Sci
, vol.22
, pp. 821-829
-
-
Yan, A.1
Gasteiger, J.2
-
27
-
-
0242384972
-
Estimation of the aqueous solubility of organic compounds using molecular connectivity indices
-
Zhong, C.; Hu, Q. Estimation of the aqueous solubility of organic compounds using molecular connectivity indices. J. Pharm. Sci. 2003, 92, 2284-2294.
-
(2003)
J. Pharm. Sci
, vol.92
, pp. 2284-2294
-
-
Zhong, C.1
Hu, Q.2
-
28
-
-
2942704243
-
Estimating Aqueous Solubility Directly from Molecular Structure
-
Delaney, J. S. ESOL: Estimating Aqueous Solubility Directly from Molecular Structure. J. Chem. Inf. Model. 2004, 44, 1000-1005.
-
(2004)
J. Chem. Inf. Model
, vol.44
, pp. 1000-1005
-
-
Delaney, J.S.E.1
-
29
-
-
4043112686
-
Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules
-
Bergstrom, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules. J. Chem. Inf. Model. 2004, 44, 1477-1488.
-
(2004)
J. Chem. Inf. Model
, vol.44
, pp. 1477-1488
-
-
Bergstrom, C.A.S.1
Wassvik, C.M.2
Norinder, U.3
Luthman, K.4
Artursson, P.5
-
30
-
-
6444225736
-
Prediction of Aqueous Solubility Based on Large Datasets Using Several QSPR Models Utilizing Topological Structure Representation
-
Votano, J. R.; Parham, M.; Hall, L. H.; Kier, L. B.; Hall, L. M. Prediction of Aqueous Solubility Based on Large Datasets Using Several QSPR Models Utilizing Topological Structure Representation. Chem. Biodivers. 2004, 1, 1829-1841.
-
(2004)
Chem. Biodivers
, vol.1
, pp. 1829-1841
-
-
Votano, J.R.1
Parham, M.2
Hall, L.H.3
Kier, L.B.4
Hall, L.M.5
-
31
-
-
4344667602
-
Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods
-
Yan, A.; Gasteiger, J.; Krug, M.; Anzali, S. Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods. J. Comput. Aid. Mol. Des. 2004, 15, 75-87.
-
(2004)
J. Comput. Aid. Mol. Des
, vol.15
, pp. 75-87
-
-
Yan, A.1
Gasteiger, J.2
Krug, M.3
Anzali, S.4
-
32
-
-
85128249899
-
-
Catana, C.; Gao, H.; Orrenius, C.; Stouten, P. F. W. Linear and Nonlinear Methods in Modeling the Aqueous Solubility of Organic Compounds. J. Chem. Inf. Model. 2005, 45, 170-176.
-
Catana, C.; Gao, H.; Orrenius, C.; Stouten, P. F. W. Linear and Nonlinear Methods in Modeling the Aqueous Solubility of Organic Compounds. J. Chem. Inf. Model. 2005, 45, 170-176.
-
-
-
-
34
-
-
0034784262
-
The connectivity index 25 years after
-
Randic, M. The connectivity index 25 years after. J. Mol. Graph. Model. 2001, 20, 19-35.
-
(2001)
J. Mol. Graph. Model
, vol.20
, pp. 19-35
-
-
Randic, M.1
-
35
-
-
12344308328
-
Variable connectivity index as a tool for modeling structure-property relationships
-
Randic, M.; Pompe, M.; Mills, D.; Basak, S. C. Variable connectivity index as a tool for modeling structure-property relationships. Molecules. 2004, 9, 1177-1193.
-
(2004)
Molecules
, vol.9
, pp. 1177-1193
-
-
Randic, M.1
Pompe, M.2
Mills, D.3
Basak, S.C.4
-
36
-
-
20444381742
-
An Optimization Approach to the Design of Value-Added Soybean Oil Products
-
Camarda, K. V.; Sunderesan, P. An Optimization Approach to the Design of Value-Added Soybean Oil Products. Ind. Eng. Chem. Res. 2005, 44, 4361-4367.
-
(2005)
Ind. Eng. Chem. Res
, vol.44
, pp. 4361-4367
-
-
Camarda, K.V.1
Sunderesan, P.2
-
37
-
-
8644280181
-
On Characterization of Molecular Branching
-
Randic, M. On Characterization of Molecular Branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
-
(1975)
J. Am. Chem. Soc
, vol.97
, pp. 6609-6615
-
-
Randic, M.1
-
38
-
-
0024017036
-
Search for usefule graph theoretical invariants of molecular structure
-
Randic, M.; Hansen, P. J.; Jurs, P. C. Search for usefule graph theoretical invariants of molecular structure. J. Chem. Inf. Model. 1988, 28, 60-68.
-
(1988)
J. Chem. Inf. Model
, vol.28
, pp. 60-68
-
-
Randic, M.1
Hansen, P.J.2
Jurs, P.C.3
-
39
-
-
0035353662
-
Variable Connectivity Index for Cycle-Containing Structures. J. Chem. Inf
-
Randic, M.; Plavsic, D.; Lers, N. Variable Connectivity Index for Cycle-Containing Structures. J. Chem. Inf. Model. 2001, 41, 657-662.
-
(2001)
Model
, vol.41
, pp. 657-662
-
-
Randic, M.1
Plavsic, D.2
Lers, N.3
-
40
-
-
0016771380
-
Molecular connectivity. I: Relationship to nonspecific local anesthesia
-
Kier, L. B.; Hall, L. H.; Murray, W. J.; Randic, M. Molecular connectivity. I: Relationship to nonspecific local anesthesia. J Pharm Sci 1975, 64, 1971-1974.
-
(1975)
J Pharm Sci
, vol.64
, pp. 1971-1974
-
-
Kier, L.B.1
Hall, L.H.2
Murray, W.J.3
Randic, M.4
-
43
-
-
0017333553
-
Structure-activity studies using valence molecular connectivity
-
Hall, L. H.; Kier, L. B. Structure-activity studies using valence molecular connectivity. J. Pharm. Sci. 1977, 66, 642-644.
-
(1977)
J. Pharm. Sci
, vol.66
, pp. 642-644
-
-
Hall, L.H.1
Kier, L.B.2
-
44
-
-
0018251153
-
Molecular connectivity and substructure analysis
-
Hall, L. H.; Kier, L. B. Molecular connectivity and substructure analysis. J. Pharm. Sci. 1978, 67, 1743-1747.
-
(1978)
J. Pharm. Sci
, vol.67
, pp. 1743-1747
-
-
Hall, L.H.1
Kier, L.B.2
|