-
1
-
-
0142057987
-
Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point
-
Dearden, J. C. Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point. Environ. Toxicol. Chem. 2003, 22 (8), 1696-1709.
-
(2003)
Environ. Toxicol. Chem.
, vol.22
, Issue.8
, pp. 1696-1709
-
-
Dearden, J.C.1
-
2
-
-
0003086204
-
The prediction of melting point
-
Charton. I., Charton, M. Eds.; JAI Press Inc.: Stamford. CT
-
Dearden, J. C. The prediction of melting point. In Advances in Quantitative Structure Property Relationship: Charton. I., Charton, M. Eds.; JAI Press Inc.: Stamford. CT. 1999; Vol. 2, pp 127-175.
-
(1999)
Advances in Quantitative Structure Property Relationship
, vol.2
, pp. 127-175
-
-
Dearden, J.C.1
-
4
-
-
0030056288
-
Improved method for estimating water solubility from octanol/water partition coefficient
-
Meylan, W. H.; 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.H.1
Howard, P.H.2
Boethling, R.S.3
-
5
-
-
0035263415
-
Prediction of drug solubility by the general solubility equation (GSE)
-
Ran, Y.; Yalkowsky, S. H. Prediction of drug solubility by the general solubility equation (GSE). J. Chem. Inf. Comput. Sci. 2001, 41, 354-357.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 354-357
-
-
Ran, Y.1
Yalkowsky, S.H.2
-
6
-
-
0037177370
-
A model for evaluating physicochemical substance properties required by consequence analysis models
-
Nimko, J.; Kukkonen, J.; Riikonen, K. A model for evaluating physicochemical substance properties required by consequence analysis models. J. Hazard. Mater. 2002, 91, 43-61.
-
(2002)
J. Hazard. Mater.
, vol.91
, pp. 43-61
-
-
Nimko, J.1
Kukkonen, J.2
Riikonen, K.3
-
7
-
-
33646272443
-
-
U.S. Environmental Agency; Athens, GA
-
Mackay, D.; Shiu, W. T.; Bobra, A.; Billington, J.; Chan, E.; Yeun, A.; Ng, C.; Szeto, F. U.S. Environmental Agency Report PB 82-230939; U.S. Environmental Agency; Athens, GA, 1982.
-
(1982)
U.S. Environmental Agency Report
, vol.PB 82-230939
-
-
Mackay, D.1
Shiu, W.T.2
Bobra, A.3
Billington, J.4
Chan, E.5
Yeun, A.6
Ng, C.7
Szeto, F.8
-
8
-
-
0029341471
-
Boiling point and melting point prediction for aliphatic, non-hydrogen-bonding compounds
-
Krzyzaniak, J. F.; Myrdal, P. B.; Simamora, P.; Yalkowsky, S. H. Boiling point and melting point prediction for aliphatic, non-hydrogen-bonding compounds. Ind. Eng. Chem. Res. 1995, 34, 2530-2535.
-
(1995)
Ind. Eng. Chem. Res.
, vol.34
, pp. 2530-2535
-
-
Krzyzaniak, J.F.1
Myrdal, P.B.2
Simamora, P.3
Yalkowsky, S.H.4
-
9
-
-
0001700161
-
Prediction of melting points for substituted benzenes: A QSPR approach
-
Katritzky, A. R.; Maran, U.; Karelson, M.; Lobanov, V. S. Prediction of melting points for substituted benzenes: A QSPR approach. J. Chem. Inf. Comput. Sci. 1997, 37, 913-919.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 913-919
-
-
Katritzky, A.R.1
Maran, U.2
Karelson, M.3
Lobanov, V.S.4
-
10
-
-
0036432735
-
QSPR correlation of the melting point for pyridinium bromides, potential ionic liquids
-
Katrhzky, A. R.; Lomaka, A.; Petrukhin. R.; Jain, R.; Karelson, M.; Visser, A. E.; Rogers, R. D. QSPR correlation of the melting point for pyridinium bromides, potential ionic liquids. J. Chem. Inf. Comput. Sci. 2002, 42, 71-74.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 71-74
-
-
Katrhzky, A.R.1
Lomaka, A.2
Petrukhin, R.3
Jain, R.4
Karelson, M.5
Visser, A.E.6
Rogers, R.D.7
-
11
-
-
0041698448
-
Molecular descriptors influencing melting point and their role in classification of solid drugs
-
Bergström, C. A. S.; Norinder, Ulf: Luthman, K.; Artursson, P-Molecular descriptors influencing melting point and their role in classification of solid drugs. J. Chem. Inf. Comput. Sci. 2003, 43, 1177-1185.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1177-1185
-
-
Bergström, C.A.S.1
Norinder, U.2
Luthman, K.3
Artursson, P.4
-
12
-
-
20444362720
-
General melting point prediction based on a diverse compound data set and artificial neural networks
-
Karthikeyan, M.; Glen, R. C.; Bender, A. General melting point prediction based on a diverse compound data set and artificial neural networks. J. Chem. Inf. Model. 2005, 45, 581-590.
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 581-590
-
-
Karthikeyan, M.1
Glen, R.C.2
Bender, A.3
-
13
-
-
85056329190
-
Melting point
-
Boethling, R. S., Mackay, D., Eds.; Lewis: Boca Raton, FL
-
Tesconi, M.; Yalkowsky, S. H. Melting point. In Handbook of Property Estimation Methods for Chemicals; Boethling, R. S., Mackay, D., Eds.; Lewis: Boca Raton, FL, 2000; pp 3-27.
-
(2000)
Handbook of Property Estimation Methods for Chemicals
, pp. 3-27
-
-
Tesconi, M.1
Yalkowsky, S.H.2
-
14
-
-
0026356342
-
The QSAR prediction of melting point, a property of environmental relevance
-
Dearden, J. C. The QSAR prediction of melting point, a property of environmental relevance. Sci. Total Environ. 1991, 109/110, 59-68.
-
(1991)
Sci. Total Environ.
, vol.109-110
, pp. 59-68
-
-
Dearden, J.C.1
-
15
-
-
0025169150
-
Melting point, boiling point, and symmetry
-
Abramowitz. R.; Yalkowsky, S. H. Melting point, boiling point, and symmetry, Pharm. Res. 1990, 7, 942-947.
-
(1990)
Pharm. Res.
, vol.7
, pp. 942-947
-
-
Abramowitz, R.1
Yalkowsky, S.H.2
-
16
-
-
0011461448
-
Perspective on the relationship between melting points and chemical structure
-
Katritzky. A. R.; Jain, R.; Lomaka, A.; Petrukhin, R.; Maran, U.; Karelson, M. Perspective on the relationship between melting points and chemical structure. Cryst. Growth Des. 2001, 1 (4), 261-265.
-
(2001)
Cryst. Growth Des.
, vol.1
, Issue.4
, pp. 261-265
-
-
Katritzky, A.R.1
Jain, R.2
Lomaka, A.3
Petrukhin, R.4
Maran, U.5
Karelson, M.6
-
17
-
-
0001321370
-
QSPR: The correlation and quantitative prediction of chemical and physical properties from structure
-
Katritzky, A. R.; Lobanov, V. S.; Karelson, M. QSPR: The correlation and quantitative prediction of chemical and physical properties from structure. Chem. Soc. Rev. 1995, 24 (4), 279-287.
-
(1995)
Chem. Soc. Rev.
, vol.24
, Issue.4
, pp. 279-287
-
-
Katritzky, A.R.1
Lobanov, V.S.2
Karelson, M.3
-
18
-
-
0003601534
-
-
Budavari, S., Ed.; Merck & Co. Inc: Whitehouse Station, NJ
-
The Merck Index. 12th ed.; Budavari, S., Ed.; Merck & Co. Inc: Whitehouse Station, NJ, 1996.
-
(1996)
The Merck Index. 12th Ed.
-
-
-
19
-
-
33646243022
-
-
http://www.accelrys.com.
-
-
-
-
20
-
-
33646234259
-
-
Semichem, Inc.: PO Box 1649, Shawnee, KS 66222
-
AMPAC 8; Semichem, Inc.: PO Box 1649, Shawnee, KS 66222, 1992-2004.
-
(1992)
AMPAC 8
-
-
-
21
-
-
33646245688
-
-
http://www.semichem.com.
-
-
-
-
22
-
-
33646241088
-
-
http://www.disat.unimib.it/chm/.
-
-
-
-
23
-
-
33646268822
-
-
www.Minitab.com.
-
-
-
-
24
-
-
33646238718
-
-
http://www.models.kvl.dk/source/GAPLS/index.asp.
-
-
-
-
25
-
-
0345019845
-
Generic algorithms applied to feature selection in PLS regression: How and when to use them. Chemom
-
Leardi, R.; Gonzalez, A. L. Generic algorithms applied to feature selection in PLS regression: How and when to use them. Chemom. Intell. Lab. Syst. 1998, 41, 195-207.
-
(1998)
Intell. Lab. Syst.
, vol.41
, pp. 195-207
-
-
Leardi, R.1
Gonzalez, A.L.2
-
26
-
-
85002377847
-
Genetic algorithms as a strategy for feature selection
-
Leardi, R.; Boggia, R.; Terrile, M. Genetic algorithms as a strategy for feature selection J. Chemom. 1992, 6, 267-281.
-
(1992)
J. Chemom.
, vol.6
, pp. 267-281
-
-
Leardi, R.1
Boggia, R.2
Terrile, M.3
-
27
-
-
84984302791
-
Application of a genetic algorithm to feature selection under full validation conditions and to outlier detection
-
Leardi, R. Application of a genetic algorithm to feature selection under full validation conditions and to outlier detection. J. Chemom. 1994, 8, 65-79.
-
(1994)
J. Chemom.
, vol.8
, pp. 65-79
-
-
Leardi, R.1
-
28
-
-
0018468531
-
Estimation of entropies of fusion of organic compounds
-
Yalkowsky, S. H. Estimation of entropies of fusion of organic compounds. Ind. Eng. Chem. Fundam. 1979, 18 (2), 108-111.
-
(1979)
Ind. Eng. Chem. Fundam.
, vol.18
, Issue.2
, pp. 108-111
-
-
Yalkowsky, S.H.1
-
29
-
-
0001728908
-
Quantum-chemical descriptors in QSAR/QSPR studies
-
Karelson, M.; Lobanov, V. S.; Katritzky, A. R. Quantum-chemical descriptors in QSAR/QSPR studies. Chem. Rev. 1996, 96, 1027-1043.
-
(1996)
Chem. Rev.
, vol.96
, pp. 1027-1043
-
-
Karelson, M.1
Lobanov, V.S.2
Katritzky, A.R.3
-
30
-
-
33845183253
-
Absolute electronegativity and hardness: Applications to organic chemistry
-
Pearson, R. G. Absolute electronegativity and hardness: Applications to organic chemistry. J. Org. Chem. 1989, 54, 1423-1430.
-
(1989)
J. Org. Chem.
, vol.54
, pp. 1423-1430
-
-
Pearson, R.G.1
-
31
-
-
0036589086
-
Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors
-
(31 ) Consonni. V.; Todeschini, R.; Pavan, M. Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors. J. Chem. Inf. Comput. Sci. 2002, 42, 682-692.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 682-692
-
-
Consonni, V.1
Todeschini, R.2
Pavan, M.3
-
32
-
-
0036589142
-
Structure/ response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel 3D molecular descriptors to QSAR/QSPR studies
-
Consonni, V.; Todeschini, R.; Pavan, M.; Gramatica, P. Structure/ response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel 3D molecular descriptors to QSAR/QSPR studies. J. Chem. Inf. Comput. Sci. 2002, 42, 693-705.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 693-705
-
-
Consonni, V.1
Todeschini, R.2
Pavan, M.3
Gramatica, P.4
-
33
-
-
33751500112
-
Topological indices and real number vertex invariants based on graph eigenvalues or eigenvectors
-
Balaban, A. T.; Ciubotariu, D.; Medeleanu, M. Topological indices and real number vertex invariants based on graph eigenvalues or eigenvectors. J. Chem. Inf. Comput. Sci. 1991, 31, 517-523.
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 517-523
-
-
Balaban, A.T.1
Ciubotariu, D.2
Medeleanu, M.3
-
34
-
-
0028425508
-
Charge indexes. New topological descriptors
-
Gálvez, J.; Garcia, R.; Salabert, M. T.; Soler, R. Charge indexes. New topological descriptors. J. Chem. Inf. Comput. Sci. 1994, 34, 520-525.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 520-525
-
-
Gálvez, J.1
Garcia, R.2
Salabert, M.T.3
Soler, R.4
-
35
-
-
0001311659
-
Indices of reciprocal properties or Harary indices
-
Diudea, M. V, Indices of reciprocal properties or Harary indices. J. Chem. Inf. Comput. Sci. 1997, 37, 292-299.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 292-299
-
-
Diudea, M.V.1
-
36
-
-
0000224701
-
The coding of the three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity
-
Schuur, J. H.; Selzer, P.; Gasteiger, J. The coding of the three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity. J. Chem. Inf. Comput. Sci. 1996, 36, 334-344.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 334-344
-
-
Schuur, J.H.1
Selzer, P.2
Gasteiger, J.3
-
37
-
-
0001074001
-
Handbook of molecular descriptors
-
Mannhold, R., Kubinyi, H., Timmerman, H., Eds.; Wiley-VCH Verlag GmbH: Weinheim, Germany
-
Todeschini. R.; Consonni, V. Handbook of Molecular Descriptors. In Methods and Principles in Medicinal Chemistry; Mannhold, R., Kubinyi, H., Timmerman, H., Eds.; Wiley-VCH Verlag GmbH: Weinheim, Germany, 2000; Vol. 11.
-
(2000)
Methods and Principles in Medicinal Chemistry
, vol.11
-
-
Todeschini, R.1
Consonni, V.2
-
38
-
-
33646271386
-
-
http://www.epa.gov/opptintr/exposure/docs/episuite.htm.
-
-
-
|