-
1
-
-
0000953575
-
Comparative QSAR: Radical reactions of benzene derivatives in chemistry and biology
-
Hansch C., Gao H. (1997) Comparative QSAR: radical reactions of benzene derivatives in chemistry and biology. Chem Rev 97: 2995 3060.
-
(1997)
Chem Rev
, vol.97
, pp. 2995-3060
-
-
Hansch, C.1
Gao, H.2
-
2
-
-
0041919232
-
The principle of maximum hardness
-
Pearson R.G. (1993) The principle of maximum hardness. Acc Chem Res 26: 250 255.
-
(1993)
Acc Chem Res
, vol.26
, pp. 250-255
-
-
Pearson, R.G.1
-
3
-
-
0001005689
-
Absolute hardness: Unifying concept for identifying shells and subshells in nuclei, atoms, molecules, and metallic clusters
-
Parr R.G., Zhou Z. (1993) Absolute hardness: unifying concept for identifying shells and subshells in nuclei, atoms, molecules, and metallic clusters. Acc Chem Res 26: 256 258.
-
(1993)
Acc Chem Res
, vol.26
, pp. 256-258
-
-
Parr, R.G.1
Zhou, Z.2
-
4
-
-
0000856969
-
On the relevance of the Parr-Pearson principle of absolute hardness to organic chemistry
-
Arnett E.M., Ludwig R.T. (1995) On the relevance of the Parr-Pearson principle of absolute hardness to organic chemistry. J Am Chem Soc 117: 6627 6628.
-
(1995)
J Am Chem Soc
, vol.117
, pp. 6627-6628
-
-
Arnett, E.M.1
Ludwig, R.T.2
-
5
-
-
0000161895
-
Substituent effects on the stabilities of phenoxyl radicals and the acidities of phenoxyl radical cations
-
Bordwell F.G., Cheng J.-P. (1991) Substituent effects on the stabilities of phenoxyl radicals and the acidities of phenoxyl radical cations. J Am Chem Soc 113: 1736 1743.
-
(1991)
J Am Chem Soc
, vol.113
, pp. 1736-1743
-
-
Bordwell, F.G.1
Cheng, J.-P.2
-
6
-
-
33845377128
-
Autoxidation of biological molecules: 4. Maximizing the antioxidant activity of phenols
-
Burton G.W., Doba T., Gabe E.J., Hughes L., Lee F.L., Prasadand L., Ingold K.U. (1985) Autoxidation of biological molecules: 4. Maximizing the antioxidant activity of phenols. J Am Chem Soc 107: 7053 7065.
-
(1985)
J Am Chem Soc
, vol.107
, pp. 7053-7065
-
-
Burton, G.W.1
Doba, T.2
Gabe, E.J.3
Hughes, L.4
Lee, F.L.5
Prasadand, L.6
Ingold, K.U.7
-
7
-
-
33845374568
-
VitaminE: Application of the principles of physical organic chemistry to the exploration of its structure and function
-
Burton G.W., Ingold K.U. (1986) VitaminE: application of the principles of physical organic chemistry to the exploration of its structure and function. Acc Chem Res 19: 194 201.
-
(1986)
Acc Chem Res
, vol.19
, pp. 194-201
-
-
Burton, G.W.1
Ingold, K.U.2
-
8
-
-
0000163478
-
Molecular orbital parameters and comparative QSAR in the analysis of phenol toxicity to leukemia cells
-
Zhang L., Gao H., Hansch C., Selassie C.D. (1998) Molecular orbital parameters and comparative QSAR in the analysis of phenol toxicity to leukemia cells. J Chem Soc Perkin Trans 2: 2553 2556.
-
(1998)
J Chem Soc Perkin Trans
, vol.2
, pp. 2553-2556
-
-
Zhang, L.1
Gao, H.2
Hansch, C.3
Selassie, C.D.4
-
9
-
-
0042027108
-
On the toxicity of phenols to fast growing cells. a QSAR model for a radical-based toxicity
-
Selassie C.D., Shusterman A.J., Kapur S., Verma R.P., Zhang L., Hansch C. (1999) On the toxicity of phenols to fast growing cells. A QSAR model for a radical-based toxicity. J Chem Soc Perkin Trans 2: 2729 2733.
-
(1999)
J Chem Soc Perkin Trans
, vol.2
, pp. 2729-2733
-
-
Selassie, C.D.1
Shusterman, A.J.2
Kapur, S.3
Verma, R.P.4
Zhang, L.5
Hansch, C.6
-
10
-
-
0037352125
-
Synthesis, cytotoxicity, and QSAR analysis of X-thiophenols in rapidly dividing cells
-
Verma R.P., Kapur S., Barberena O., Shusterman A., Hansch C.H., Selassie C.D. (2003) Synthesis, cytotoxicity, and QSAR analysis of X-thiophenols in rapidly dividing cells. Chem Res Toxicol 16: 276 284.
-
(2003)
Chem Res Toxicol
, vol.16
, pp. 276-284
-
-
Verma, R.P.1
Kapur, S.2
Barberena, O.3
Shusterman, A.4
Hansch, C.H.5
Selassie, C.D.6
-
11
-
-
0037362025
-
A QSPR study of O-H bond dissociation energy in phenols
-
Bosque R., Sales J. (2003) A QSPR study of O-H bond dissociation energy in phenols. J Chem Inf Comput Sci 43: 637 642.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 637-642
-
-
Bosque, R.1
Sales, J.2
-
12
-
-
0037422460
-
Quantitative structure toxicity relationships for phenols in isolated rat hepatocytes
-
Moridani M.Y., Siraki A., O'Brien P.J. (2003) Quantitative structure toxicity relationships for phenols in isolated rat hepatocytes. Chem Biol Interact 145: 213 223.
-
(2003)
Chem Biol Interact
, vol.145
, pp. 213-223
-
-
Moridani, M.Y.1
Siraki, A.2
O'Brien, P.J.3
-
14
-
-
0043032749
-
Apoptosome-independent pathway for apoptosis
-
Belmokhtar C.A., Hilion J., Dudognon C., Fiorentino S., Flexor M., Lanotte M., Segal-Bendirdjian E. (2003) Apoptosome-independent pathway for apoptosis. J Biol Chem 278: 29571 29580.
-
(2003)
J Biol Chem
, vol.278
, pp. 29571-29580
-
-
Belmokhtar, C.A.1
Hilion, J.2
Dudognon, C.3
Fiorentino, S.4
Flexor, M.5
Lanotte, M.6
Segal-Bendirdjian, E.7
-
15
-
-
28544441042
-
Cellular apoptosis and cytotoxicity of phenolic compounds: A quantitative structure-activity relationship study
-
Selassie C.D., Kapur S., Verma R.P., Rosario M. (2005) Cellular apoptosis and cytotoxicity of phenolic compounds: a quantitative structure-activity relationship study. J Med Chem 48: 7234 7242.
-
(2005)
J Med Chem
, vol.48
, pp. 7234-7242
-
-
Selassie, C.D.1
Kapur, S.2
Verma, R.P.3
Rosario, M.4
-
16
-
-
2542428405
-
Usefulness of graphical invariants in quantitative structure-activity correlations of tuberculostatic drugs of the isonicotinic acid hydrazide type
-
Bagchi M.C., Maiti B.C., Mills D., Basak S.C. (2004) Usefulness of graphical invariants in quantitative structure-activity correlations of tuberculostatic drugs of the isonicotinic acid hydrazide type. J Mol Model 10: 102 111.
-
(2004)
J Mol Model
, vol.10
, pp. 102-111
-
-
Bagchi, M.C.1
Maiti, B.C.2
Mills, D.3
Basak, S.C.4
-
17
-
-
0037418648
-
On application of atom pairs on drug design
-
Bagchi M.C., Maiti B.C. (2003) On application of atom pairs on drug design. J Mol Struct: THEOCHEM 623: 31 37.
-
(2003)
J Mol Struct: THEOCHEM
, vol.623
, pp. 31-37
-
-
Bagchi, M.C.1
Maiti, B.C.2
-
18
-
-
3042685008
-
QSAR of antituberculosis drugs of INH type using graphical invariant
-
Bagchi M.C., Maiti B.C., Bose S. (2004) QSAR of antituberculosis drugs of INH type using graphical invariant. J Mol Struct: THEOCHEM 679: 179 186.
-
(2004)
J Mol Struct: THEOCHEM
, vol.679
, pp. 179-186
-
-
Bagchi, M.C.1
Maiti, B.C.2
Bose, S.3
-
19
-
-
33846505323
-
On an aspect of calculated molecular descriptors in QSAR studies of quinolone antibacterial
-
Ghosh P., Thanadath M., Bagchi M.C. (2006) On an aspect of calculated molecular descriptors in QSAR studies of quinolone antibacterial. Mol Divers 10: 415 427.
-
(2006)
Mol Divers
, vol.10
, pp. 415-427
-
-
Ghosh, P.1
Thanadath, M.2
Bagchi, M.C.3
-
20
-
-
35348956843
-
Quantitative structure-activity relationship (QSAR) studies of quinolone antibacterials against M. fortiutum and M. smegmatis using theoretical molecular descriptors
-
Bagchi M.C., Mills D., Basak S.C. (2007) Quantitative structure-activity relationship (QSAR) studies of quinolone antibacterials against M. fortiutum and M. smegmatis using theoretical molecular descriptors. J Mol Model 13: 111 120.
-
(2007)
J Mol Model
, vol.13
, pp. 111-120
-
-
Bagchi, M.C.1
Mills, D.2
Basak, S.C.3
-
23
-
-
0000026923
-
Novel Strategies in the search of Topological Indices
-
Devillers, J., Balaban, A.T., editors. Amsterdam, the Netherlands: Gordon and Breach. p.
-
Estrada E. (1999) Novel Strategies in the search of Topological Indices. In: Devillers J., Balaban A.T., editors. Topological Indices and Related Descriptors in QSAR and QSPR. Amsterdam, the Netherlands: Gordon and Breach p. 403 453.
-
(1999)
Topological Indices and Related Descriptors in QSAR and QSPR.
, pp. 403-453
-
-
Estrada, E.1
-
24
-
-
0001795946
-
Ridge regression biased estimation for nonorthogonal problems
-
Hoerl A.E., Kennard R.W. (1970) Ridge regression biased estimation for nonorthogonal problems. Technometrics 8: 27 51.
-
(1970)
Technometrics
, vol.8
, pp. 27-51
-
-
Hoerl, A.E.1
Kennard, R.W.2
-
25
-
-
0000957593
-
Principal components regression in exploratory statistical research
-
Massy W.F. (1965) Principal components regression in exploratory statistical research. J Am Stat Assoc 60: 234 246.
-
(1965)
J Am Stat Assoc
, vol.60
, pp. 234-246
-
-
Massy, W.F.1
-
26
-
-
0002692783
-
Soft modelling by latent variables: The non-linear iterative partial least squares approach
-
Gani, J., editor. pp. London: Academic Press (. in honor of M.S. Bartlett).
-
Wold H. (1975) Soft modelling by latent variables: the non-linear iterative partial least squares approach. In: Gani J., editor. Perspectives in Probability and Statistics. pp 117 142. London: Academic Press (in honor of M.S. Bartlett).
-
(1975)
Perspectives in Probability and Statistics.
, pp. 117-142
-
-
Wold, H.1
-
27
-
-
85162676194
-
PLS regression methods
-
Hoskuldsson A. (1988) PLS regression methods. J Chemom 2: 211 228.
-
(1988)
J Chemom
, vol.2
, pp. 211-228
-
-
Hoskuldsson, A.1
-
28
-
-
84984279548
-
A combined theory for PCA and PLS
-
Hoskuldsson A. (1995) A combined theory for PCA and PLS. J Chemom 9: 91 123.
-
(1995)
J Chemom
, vol.9
, pp. 91-123
-
-
Hoskuldsson, A.1
-
29
-
-
84952149204
-
A statistical view of some chemometrics regression tools
-
Frank I.E., Friedman J.H. (1993) A statistical view of some chemometrics regression tools. Technometrics 35: 109 135.
-
(1993)
Technometrics
, vol.35
, pp. 109-135
-
-
Frank, I.E.1
Friedman, J.H.2
-
30
-
-
33645242166
-
Kohonen artificial neural network and counter propagation neural network in molecular structure-toxicity studies
-
Vracko M. (2005) Kohonen artificial neural network and counter propagation neural network in molecular structure-toxicity studies. Curr Comput-Aided Drug Des 1: 73 78.
-
(2005)
Curr Comput-Aided Drug des
, vol.1
, pp. 73-78
-
-
Vracko, M.1
-
33
-
-
35349012032
-
Counter-propagation learning strategy in neural networks and its application in chemistry
-
Collier, H. (. ed.). Special publication, no. 142). Cambridge: The Royal Society of Chemistry. pp.
-
Zupan J., Novic M. (1994) Counter-propagation learning strategy in neural networks and its application in chemistry. In: Collier H. (ed.). Further advances in chemical information Special publication, no. 142). Cambridge: The Royal Society of Chemistry. pp. 92 108.
-
(1994)
Further Advances in Chemical Information
, pp. 92-108
-
-
Zupan, J.1
Novic, M.2
-
34
-
-
0035324937
-
Interpretation of quantitative structure-property and-activity relationships
-
Katritzky A.R., Petrukhin R., Tatham D., Basak S., Benfenati E., Karelson M., Maran U. (2001) Interpretation of quantitative structure-property and-activity relationships. J Chem Inf Comput Sci 41: 679 685.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 679-685
-
-
Katritzky, A.R.1
Petrukhin, R.2
Tatham, D.3
Basak, S.4
Benfenati, E.5
Karelson, M.6
Maran, U.7
-
36
-
-
0035353644
-
Novel shape descriptors for molecular graphs
-
Randic M. (2001) Novel shape descriptors for molecular graphs. J Chem Inf Comput Sci 41: 607 613.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 607-613
-
-
Randic, M.1
-
37
-
-
0346422408
-
Prediction of human blood:air partition coefficient: A comparison of structure-based and property-based methods
-
Basak S.C., Mills D., Hawkins D.M., El-Masri H. (2003) Prediction of human blood:air partition coefficient: a comparison of structure-based and property-based methods. Risk Anal 23: 1173 1184.
-
(2003)
Risk Anal
, vol.23
, pp. 1173-1184
-
-
Basak, S.C.1
Mills, D.2
Hawkins, D.M.3
El-Masri, H.4
-
38
-
-
0042561840
-
Use of topological indices in predicting aryl hydrocarbon receptor binding potency of dibenzofurans: A hierarchical QSAR approach
-
Basak S.C., Mills D., Mumtaz M.M., Balasubramanian K. (2003) Use of topological indices in predicting aryl hydrocarbon receptor binding potency of dibenzofurans: a hierarchical QSAR approach. Indian J Chem 42A: 1385 1391.
-
(2003)
Indian J Chem
, vol.42
, pp. 1385-1391
-
-
Basak, S.C.1
Mills, D.2
Mumtaz, M.M.3
Balasubramanian, K.4
-
39
-
-
33745808006
-
Validation of counter propagation neural network models for predictive toxicology according to the OECD principles: A case study
-
Vracko M., Bandelj V., Barbieri P., Benfenati E., Chaudhry Q., Cronin M., Devillers J. et al. (2006) Validation of counter propagation neural network models for predictive toxicology according to the OECD principles: a case study. SAR QSAR Environ Res 17: 265 284.
-
(2006)
SAR QSAR Environ Res
, vol.17
, pp. 265-284
-
-
Vracko, M.1
Bandelj, V.2
Barbieri, P.3
Benfenati, E.4
Chaudhry, Q.5
Cronin, M.6
Devillers, J.7
-
40
-
-
51249194645
-
A logical calculus of ideas immanent in nervous activity
-
Mculloch W.S., Pitts W. (1943) A logical calculus of ideas immanent in nervous activity. Bull Math Biophys 5: 115 133.
-
(1943)
Bull Math Biophys
, vol.5
, pp. 115-133
-
-
McUlloch, W.S.1
Pitts, W.2
-
45
-
-
1542376130
-
Structure-mutagenicity modelling using counter propagation neural networks
-
Vracko M., Mills D., Basak S.C. (2004) Structure-mutagenicity modelling using counter propagation neural networks. Environ Toxicol Pharmacol 16: 25 36.
-
(2004)
Environ Toxicol Pharmacol
, vol.16
, pp. 25-36
-
-
Vracko, M.1
Mills, D.2
Basak, S.C.3
-
46
-
-
1542509348
-
Modeling of structure-mutagenicity relationships: Counter propagation neural network approach using calculated structural descriptors
-
Valkova I., Vracko M., Basak S.C. (2004) Modeling of structure- mutagenicity relationships: counter propagation neural network approach using calculated structural descriptors. Anal Chim Acta 509: 179 186.
-
(2004)
Anal Chim Acta
, vol.509
, pp. 179-186
-
-
Valkova, I.1
Vracko, M.2
Basak, S.C.3
-
47
-
-
8544273677
-
Counter-propagation artificial neural network as a tool for the independent variable selection: Structure mutagenicity study on aromatic amines
-
Jezierska A., Vracko M., Basak S.C. (2004) Counter-propagation artificial neural network as a tool for the independent variable selection: structure mutagenicity study on aromatic amines. Mol Divers 8: 371 377.
-
(2004)
Mol Divers
, vol.8
, pp. 371-377
-
-
Jezierska, A.1
Vracko, M.2
Basak, S.C.3
-
48
-
-
1842690069
-
Classification of potential endocrine disrupters on the basis of molecular structure using a nonlinear modeling method
-
Roncaglioni A., Novic M., Vracko M., Benfenati E. (2004) Classification of potential endocrine disrupters on the basis of molecular structure using a nonlinear modeling method. J Chem Inf Comput Sci 44: 300 309.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 300-309
-
-
Roncaglioni, A.1
Novic, M.2
Vracko, M.3
Benfenati, E.4
|