-
1
-
-
0031517389
-
-
Lipkowitz, K. B., Boyd, D., Eds.; Wiley-VCH: New York
-
Carrupt P.: Testa, B.: Gaillard, P. In Review Computational Chemistry, Lipkowitz, K. B., Boyd, D., Eds.; Wiley-VCH: New York, 1997: p 241.
-
(1997)
Review Computational Chemistry
, vol.11
, pp. 241
-
-
Carrupt, P.1
Testa, B.2
Gaillard, P.3
-
2
-
-
0004039901
-
Octanol-water partition coefficients: Fundamentals and physical chemistry
-
Wiley: Chichester
-
Sangster J. Octanol-water Partition Coefficients: Fundamentals and Physical Chemistry; Wiley: Chichester, 1997.
-
(1997)
-
-
Sangster, J.1
-
3
-
-
0003955925
-
Exploring QSAR fundamentals and applications in chemistry and biology
-
American Chemical Society: Washington
-
Hansch, C.; Leo, A. Exploring QSAR Fundamentals and Applications in Chemistry and Biology; American Chemical Society: Washington, 1995.
-
(1995)
-
-
Hansch, C.1
Leo, A.2
-
4
-
-
0003670171
-
Lipophilicity in drug action and toxicology
-
Pliska, V., Testa, B., Van De Watereemd, H., Eds.; VCH: Weinheim
-
Lipophilicity in Drug Action and Toxicology; Pliska, V., Testa, B., van de Watereemd, H., Eds.; VCH: Weinheim, 1996.
-
(1996)
-
-
-
6
-
-
0032766161
-
-
Abraham, M. H.; PLatts, J. A.; Hersey, A.; Leo, A. J.; Taft, R. W. J Pharm Sci 1999, 88, 670.
-
(1999)
J Pharm Sci
, vol.88
, pp. 670
-
-
Abraham, M.H.1
Platts, J.A.2
Hersey, A.3
Leo, A.J.4
Taft, R.W.5
-
7
-
-
0032541103
-
-
Shih, P.; Pederson, L. G.; Gibbs, P. R.; Wolfenden, R. J Mol Biol 1988, 280, 421.
-
(1988)
J Mol Biol
, vol.280
, pp. 421
-
-
Shih, P.1
Pederson, L.G.2
Gibbs, P.R.3
Wolfenden, R.4
-
8
-
-
0023902147
-
-
Young, R. C.; Mitchell, R. C.; Brown, T. H.; Ganellin, C. R.; Griffiths, R.; Jones, M.; Rana, K. K.; Saunders, D.; Smith, I. R.; Sore, N. E.; Wilhs, T. J. J Med Chem 1988, 31, 656.
-
(1988)
J Med Chem
, vol.31
, pp. 656
-
-
Young, R.C.1
Mitchell, R.C.2
Brown, T.H.3
Ganellin, C.R.4
Griffiths, R.5
Jones, M.6
Rana, K.K.7
Saunders, D.8
Smith, I.R.9
Sore, N.E.10
Wilhs, T.J.11
-
10
-
-
8644243613
-
-
Leo, A.; Hansch, C.; Elkins, D. Chem Rev 1971, 71, 525.
-
(1971)
Chem Rev
, vol.71
, pp. 525
-
-
Leo, A.1
Hansch, C.2
Elkins, D.3
-
11
-
-
0003879901
-
Substituent constants for correlation analysis in chemistry and biology
-
Wiley: New York
-
Hansch, C.; Leo A. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.
-
(1979)
-
-
Hansch, C.1
Leo, A.2
-
17
-
-
84962349103
-
Computer simulation in biomolecular systems
-
van Gunsteren, W. F., Weiner, P. K., Wilkinson, A. J., Eds.: Kliwr: Dordrecht
-
Computer Simulation in Biomolecular Systems. Theoretical and Experimental Applications, Vol. 3; van Gunsteren, W. F., Weiner, P. K., Wilkinson, A. J., Eds.: Kliwr: Dordrecht, 1997.
-
(1997)
Theoretical and Experimental Applications
, vol.3
-
-
-
19
-
-
85056014625
-
-
Fernandes de Oliveira, C. A.; Werneck Guimaraes, C. R.; Bicca de Alencastro, R. Int J Quantum Chem 2000, 80, 999.
-
(2000)
Int J Quantum Chem
, vol.80
, pp. 999
-
-
Fernandes De Oliveira, C.A.1
Werneck Guimaraes, C.R.2
Bicca De Alencastro, R.3
-
20
-
-
0042943378
-
-
Essex, J. W.; Reynolds, C. H.; Richards, W. G. J Am Chem Soc 1992, 114, 3634.
-
(1992)
J Am Chem Soc
, vol.114
, pp. 3634
-
-
Essex, J.W.1
Reynolds, C.H.2
Richards, W.G.3
-
21
-
-
0031366060
-
-
Ekslerowiez, J. E.; Miller, J. L.; Kollman, P. A. J Phys Chem B 1997, 101, 10971.
-
(1997)
J Phys Chem B
, vol.101
, pp. 10971
-
-
Ekslerowiez, J.E.1
Miller, J.L.2
Kollman, P.A.3
-
25
-
-
0025516873
-
-
Bonaccorsi, R.; Floris, F.; Tomasi, J. J Mol Liq 1990, 47, 25.
-
(1990)
J Mol Liq
, vol.47
, pp. 25
-
-
Bonaccorsi, R.1
Floris, F.2
Tomasi, J.3
-
27
-
-
84961981270
-
-
Giesen, D. J.; Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. Theor Chem Acc 1997, 98, 85.
-
(1997)
Theor Chem Acc
, vol.98
, pp. 85
-
-
Giesen, D.J.1
Hawkins, G.D.2
Liotard, D.A.3
Cramer, C.J.4
Truhlar, D.G.5
-
28
-
-
0031099030
-
-
Giesen, D. J.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. J Phys Chem B 1997, 101, 2061.
-
(1997)
J Phys Chem B
, vol.101
, pp. 2061
-
-
Giesen, D.J.1
Chambers, C.C.2
Cramer, C.J.3
Truhlar, D.G.4
-
29
-
-
0001607860
-
-
Giesen, D. J.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. J Phys Chem B 1997, 101, 5084.
-
(1997)
J Phys Chem B
, vol.101
, pp. 5084
-
-
Giesen, D.J.1
Chambers, C.C.2
Cramer, C.J.3
Truhlar, D.G.4
-
30
-
-
0031552979
-
-
Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J Phys Chem B 1997, 101, 7147.
-
(1997)
J Phys Chem B
, vol.101
, pp. 7147
-
-
Hawkins, G.D.1
Cramer, C.J.2
Truhlar, D.G.3
-
31
-
-
0033269427
-
-
Li, J.; Zhu, T.; Hawkins, G. D.; Winget, P.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. Theor Chem Acc 1999. 103. 9.
-
(1999)
Theor Chem Acc
, vol.103
, pp. 9
-
-
Li, J.1
Zhu, T.2
Hawkins, G.D.3
Winget, P.4
Liotard, D.A.5
Cramer, C.J.6
Truhlar, D.G.7
-
32
-
-
0037196325
-
-
Klamt, A.; Eckert, F.; Hornig, M.; Beck, M. E.; Bürger, T. J Comput Chem 2002, 23, 275.
-
(2002)
J Comput Chem
, vol.23
, pp. 275
-
-
Klamt, A.1
Eckert, F.2
Hornig, M.3
Beck, M.E.4
Bürger, T.5
-
33
-
-
0035061949
-
-
Klamt, A.; Eckert, F.; Hornig, M. J Comput-Aided Mol Des 2001, 15, 355.
-
(2001)
J Comput-Aided Mol Des
, vol.15
, pp. 355
-
-
Klamt, A.1
Eckert, F.2
Hornig, M.3
-
34
-
-
4244072997
-
-
Klamt, A.; Jonas, V.; Buerger, T.; Lohrenz, J. C. W. J Phys Chem A 1998, 102, 5074.
-
(1998)
J Phys Chem A
, vol.102
, pp. 5074
-
-
Klamt, A.1
Jonas, V.2
Buerger, T.3
Lohrenz, J.C.W.4
-
37
-
-
0035425603
-
-
Curutchet, C.; Orozco, M.; Luque, F. J. J Comput Chem 2001, 22, 1180.
-
(2001)
J Comput Chem
, vol.22
, pp. 1180
-
-
Curutchet, C.1
Orozco, M.2
Luque, F.J.3
-
38
-
-
0004223484
-
-
Carbó-Dorca, R., Gironés, X., Mezey, P. G., Eds.; Kluwer Academic/Plenum Publishers: New York
-
Mun̈noz, J.; Barril, X.; Luque, F. J.; Gelpi, J. L.; Orozco, M. In Fundamentals of Molecular Similarity; Carbó-Dorca, R., Gironés, X., Mezey, P. G., Eds.; Kluwer Academic/Plenum Publishers: New York, 2001; p. 143.
-
(2001)
Fundamentals of Molecular Similarity
, pp. 143
-
-
Mun̈noz, J.1
Barril, X.2
Luque, F.J.3
Gelpi, J.L.4
Orozco, M.5
-
39
-
-
0037089014
-
-
Munöz, J.; Barril, X.; Hernández, B.; Orozco, M.; Luque, F. J. J Comput Chem 2002, 23, 554.
-
(2002)
J Comput Chem
, vol.23
, pp. 554
-
-
Munöz, J.1
Barril, X.2
Hernández, B.3
Orozco, M.4
Luque, F.J.5
-
42
-
-
0000381930
-
-
Ghose, A. K.; Viswanadhan, V. N.; Wendoloski, J. J. J. Phys. Chem A 1998, 102, 3762.
-
(1998)
J. Phys. Chem A
, vol.102
, pp. 3762
-
-
Ghose, A.K.1
Viswanadhan, V.N.2
Wendoloski, J.J.3
-
43
-
-
0032197149
-
-
Mannhold, R.; Cruciani, G.; Dross, K.; Rekker, R. J Comput-Aided Mol Des 1998, 12, 573.
-
(1998)
J Comput-Aided Mol Des
, vol.12
, pp. 573
-
-
Mannhold, R.1
Cruciani, G.2
Dross, K.3
Rekker, R.4
-
44
-
-
0000433140
-
-
Viswanadhan, V. N.; Ghose, A. K.; Chandra Singh, U.; Wendoloski, J. J. J Chem Inf Comput Sci 1999, 39, 405.
-
(1999)
J Chem Inf Comput Sci
, vol.39
, pp. 405
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Chandra Singh, U.3
Wendoloski, J.J.4
-
46
-
-
84986477837
-
-
Bachs, M.; Luque, F. J.; Orozco, M. J Comput Chem 1994, 15, 446.
-
(1994)
J Comput Chem
, vol.15
, pp. 446
-
-
Bachs, M.1
Luque, F.J.2
Orozco, M.3
-
47
-
-
84986518879
-
-
Orozco, M.; Bachs, M.; Luque, F. J. J Comput Chem 1995, 16, 563.
-
(1995)
J Comput Chem
, vol.16
, pp. 563
-
-
Orozco, M.1
Bachs, M.2
Luque, F.J.3
-
48
-
-
33748650102
-
-
Luque, F. J.; Zhang, Y.; Aleman, C.; Bachs, M.; Gao, J.; Orozco, M. J Phys Chem 1996, 100, 4269.
-
(1996)
J Phys Chem
, vol.100
, pp. 4269
-
-
Luque, F.J.1
Zhang, Y.2
Aleman, C.3
Bachs, M.4
Gao, J.5
Orozco, M.6
-
49
-
-
84962338805
-
-
Luque, F. J.; Aleman, C.; Bachs, M.; Orozco, M. J Comput Chem 1996, 17, 806.
-
(1996)
J Comput Chem
, vol.17
, pp. 806
-
-
Luque, F.J.1
Aleman, C.2
Bachs, M.3
Orozco, M.4
-
51
-
-
84946893847
-
-
Miertus, S.; Scrocco, E.; Tomasi, J. Chem Phys 1981, 55, 117.
-
(1981)
Chem Phys
, vol.55
, pp. 117
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
54
-
-
84962440813
-
-
Luque, F. J.; Bofill, J. M.; Orozco, M. J Chem Phys 1995, 103, 10183.
-
(1995)
J Chem Phys
, vol.103
, pp. 10183
-
-
Luque, F.J.1
Bofill, J.M.2
Orozco, M.3
-
56
-
-
0000418475
-
-
Luque, F. J.; Bofill, J. M.; Orozco, M. J Chem Phys 1997, 107, 1293.
-
(1997)
J Chem Phys
, vol.107
, pp. 1293
-
-
Luque, F.J.1
Bofill, J.M.2
Orozco, M.3
-
57
-
-
84962349045
-
-
Luque, F. J.; Barril, X.; Orozco, M. J Comput Aided Mol Des 1999, 13, 139.
-
(1999)
J Comput Aided Mol Des
, vol.13
, pp. 139
-
-
Luque, F.J.1
Barril, X.2
Orozco, M.3
-
58
-
-
84961985287
-
-
Barril, X.; Mun̈noz, J.; Luque, F. J.; Orozco, M. Phys Chem Chem Phys 2000, 2, 4897.
-
(2000)
Phys Chem Chem Phys
, vol.2
, pp. 4897
-
-
Barril, X.1
Mun̈noz, J.2
Luque, F.J.3
Orozco, M.4
-
59
-
-
84986435866
-
-
Luque, F. J.; Illas, F.; Orozco, M. J Comput Chem 1990, 11, 416.
-
(1990)
J Comput Chem
, vol.11
, pp. 416
-
-
Luque, F.J.1
Illas, F.2
Orozco, M.3
-
60
-
-
84986450629
-
-
Ferenczy, G. G.; Reynolds, C. A.; Richards, W. G. J Comput Chem 1990, 11, 159.
-
(1990)
J Comput Chem
, vol.11
, pp. 159
-
-
Ferenczy, G.G.1
Reynolds, C.A.2
Richards, W.G.3
-
62
-
-
0002969892
-
-
Alhambra, C.; Luque, F. J.; Orozco, M. J Comput Chem 1994, 15, 12.
-
(1994)
J Comput Chem
, vol.15
, pp. 12
-
-
Alhambra, C.1
Luque, F.J.2
Orozco, M.3
-
63
-
-
33751386380
-
-
Luque, F. J.; Negre, M. J.; Orozco, M.J Phys Chem 1993, 97, 4386.
-
(1993)
J Phys Chem
, vol.97
, pp. 4386
-
-
Luque, F.J.1
Negre, M.J.2
Orozco, M.3
-
64
-
-
0842341771
-
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J Am Chem Soc 1985, 107, 3902.
-
(1985)
J Am Chem Soc
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
66
-
-
84962382763
-
-
MOPAC 6.0 Version locally modified by F. J. Luque and M. Orozco; University of Barcelona: Barcelona, Spain
-
MOPAC 6.0 Version locally modified by F. J. Luque and M. Orozco; University of Barcelona: Barcelona, Spain, 2001.
-
(2001)
-
-
-
67
-
-
0001654675
-
-
Bernazzani, L.; CAbani, S.; Conti, G.; Mollica, V. J. Chem Soc. Faraday Trans 1995, 91. 649.
-
(1995)
J. Chem Soc. Faraday Trans
, vol.91
, pp. 649
-
-
Bernazzani, L.1
Cabani, S.2
Conti, G.3
Mollica, V.4
-
68
-
-
4243936746
-
-
Cabani, S.; Conti, G.; Mollica, V.; Bernazzani, L. J Chem Soc, 1991, 87, 2433.
-
(1991)
J Chem Soc
, vol.87
, pp. 2433
-
-
Cabani, S.1
Conti, G.2
Mollica, V.3
Bernazzani, L.4
-
69
-
-
0000397323
-
-
Berti, P.; Cabani, S.; Conti, G.; Mollica, V. J Chem Soc. Faraday Trans 1986, 82, 2547.
-
(1986)
J Chem Soc. Faraday Trans
, vol.82
, pp. 2547
-
-
Berti, P.1
Cabani, S.2
Conti, G.3
Mollica, V.4
-
72
-
-
84962468652
-
-
Colominas, C.; Luque, F. J.; Teixidó, J.; Orozco, M. Chem Phys 1999, 240, 253.
-
(1999)
Chem Phys
, vol.240
, pp. 253
-
-
Colominas, C.1
Luque, F.J.2
Teixidó, J.3
Orozco, M.4
-
74
-
-
0000361134
-
-
Pollack, G. L.; Kenna, R. P.; Himm, J. F.; Carr, P. W. J Chem Phys 1989, 90, 6569.
-
(1989)
J Chem Phys
, vol.90
, pp. 6569
-
-
Pollack, G.L.1
Kenna, R.P.2
Himm, J.F.3
Carr, P.W.4
-
75
-
-
0001302414
-
-
Wilcock, R. J.; Battino, R.; Danforth, W. F.; Wilhelm, E. J Chem Thermodyn 1978, 10, 817.
-
(1978)
J Chem Thermodyn
, vol.10
, pp. 817
-
-
Wilcock, R.J.1
Battino, R.2
Danforth, W.F.3
Wilhelm, E.4
-
76
-
-
0003452899
-
Exploring QSAR: Hydrophobic, Electronic and Steric Constants
-
American Chemical Society: Washington
-
Hansch, C.; Leo, A.; Hoekman, D. Exploring QSAR: Hydrophobic, Electronic and Steric Constants; American Chemical Society: Washington, 1995.
-
(1995)
-
-
Hansch, C.1
Leo, A.2
Hoekman, D.3
-
77
-
-
8644243613
-
-
Hansch, C.; Leo, A.; Elkins, D. Chem Rev 1971, 71, 525.
-
(1971)
Chem Rev
, vol.71
, pp. 525
-
-
Hansch, C.1
Leo, A.2
Elkins, D.3
-
78
-
-
0003955925
-
Exploring QSAR: Fundamentals and applications in chemistry and biology
-
American Chemical Society: Washington
-
Hansch, C.; Leo, A. Exploring QSAR: Fundamentals and Applications in Chemistry and Biology; American Chemical Society: Washington, 1995.
-
(1995)
-
-
Hansch, C.1
Leo, A.2
-
79
-
-
84962446608
-
-
Hernandez, B.; Curutchet, C.; Colominas, C.; Orozco, M.; Luque, F. J Mol Simul 2002, 28, 153.
-
(2002)
J Mol Simul
, vol.28
, pp. 153
-
-
Hernandez, B.1
Curutchet, C.2
Colominas, C.3
Orozco, M.4
Luque, F.5
|