-
1
-
-
0004315104
-
-
Mannhold, R., Kubinyi, H., Timmerman, H., Eds.; Wiley-VCH: New York
-
Todeschini, R.; Consonni, V. The Handbook of Molecular Descriptors, in the Series of Methods and Principles in Medicinal Chemistry; Mannhold, R., Kubinyi, H., Timmerman, H., Eds.; Wiley-VCH: New York, 2000; Vol. 11.
-
(2000)
The Handbook of Molecular Descriptors, in the Series of Methods and Principles in Medicinal Chemistry
, vol.11
-
-
Todeschini, R.1
Consonni, V.2
-
2
-
-
0027692921
-
Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research
-
Katritzky, A. R.; Gordeeva, E. V. Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research. J. Chem. Inf. Comput. Sci. 1993, 33, 835-857.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 835-857
-
-
Katritzky, A.R.1
Gordeeva, E.V.2
-
3
-
-
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
-
5
-
-
0031904714
-
Computer-assisted rational design of immunosuppressive compounds
-
Grassy, G.; Calas, B.; Yasri, A.; Lahana, R.; Woo, J.; Iyer, S.; Kaczorek, M.; Floc'h, R.; Buelow, R. Computer-assisted rational design of immunosuppressive compounds. Nat. Biotechnol. 1998, 16, 748.
-
(1998)
Nat. Biotechnol.
, vol.16
, pp. 748
-
-
Grassy, G.1
Calas, B.2
Yasri, A.3
Lahana, R.4
Woo, J.5
Iyer, S.6
Kaczorek, M.7
Floc'h, R.8
Buelow, R.9
-
6
-
-
8544254107
-
Structural determination of paraffin boiling points
-
Wiener, H. Structural determination of paraffin boiling points. J. Am. Chem. Soc. 1947, 69, 17-20.
-
(1947)
J. Am. Chem. Soc.
, vol.69
, pp. 17-20
-
-
Wiener, H.1
-
7
-
-
0035353661
-
On interpretation of well-known topological indices
-
Randić, M.; Zupan, J. On interpretation of well-known topological indices. J. Chem. Inf. Comput. Sci. 2001, 41, 550-560.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 550-560
-
-
Randić, M.1
Zupan, J.2
-
8
-
-
0038527517
-
On the structural interpetation of topological indices
-
Rouvray, D. H., King, R. B., Eds.; Horwood Publishers: Chichester, England
-
Randic, M.; Zupan, J. On the structural interpetation of topological indices. In Topology in Chemistry - Discrete Mathematics of Molecules; Rouvray, D. H., King, R. B., Eds.; Horwood Publishers: Chichester, England, 2002; pp 249-291.
-
(2002)
Topology in Chemistry - Discrete Mathematics of Molecules
, pp. 249-291
-
-
Randic, M.1
Zupan, J.2
-
9
-
-
0035353665
-
The variable molecular descriptors based on distance related matrices
-
Randić, M.; Pompe, M. The variable molecular descriptors based on distance related matrices. J. Chem. Inf. Comput. Sci. 2001, 41, 575-581.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 575-581
-
-
Randić, M.1
Pompe, M.2
-
11
-
-
0000284864
-
Design of Topological indices. Part 5. Precision and error in computing graph theoretical invariants for molecules containing heteroatoms and multiple bonds
-
Ivanciuc, O.; Balaban, A. T. Design of Topological indices. Part 5. Precision and error in computing graph theoretical invariants for molecules containing heteroatoms and multiple bonds. MATCH 1994, 30, 117-139.
-
(1994)
MATCH
, vol.30
, pp. 117-139
-
-
Ivanciuc, O.1
Balaban, A.T.2
-
12
-
-
9444296174
-
Highly discriminating distance-based topological index
-
Balaban, A. T. Highly discriminating distance-based topological index. Chem. Phys. Lett. 1982, 89, 399-404.
-
(1982)
Chem. Phys. Lett.
, vol.89
, pp. 399-404
-
-
Balaban, A.T.1
-
13
-
-
0001462084
-
Solvatation topological index. Topological description of dispersion interaction
-
Antipin, I. S.; Arslanov, N. A.; Palyulin, V. A.; Konovalov, A. I.; Zefirov, N. S. Solvatation topological index. Topological description of dispersion interaction. Dokl. Akad. Nauk. SSSR 1991, 316, 925-927.
-
(1991)
Dokl. Akad. Nauk. SSSR
, vol.316
, pp. 925-927
-
-
Antipin, I.S.1
Arslanov, N.A.2
Palyulin, V.A.3
Konovalov, A.I.4
Zefirov, N.S.5
-
14
-
-
0035412809
-
QSAR for boiling points of "Small" Sulfides. Are the "High-quality structure-property-activity regressions" the real high quality QSAR models?
-
Zefirov, N. S.; Palyulin, V. A. QSAR for boiling points of "Small" Sulfides. Are the "High-quality structure-property- activity regressions" the real high quality QSAR models? J. Chem. Inf. Comput. Sci. 2001, 41, 1022-1027.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1022-1027
-
-
Zefirov, N.S.1
Palyulin, V.A.2
-
15
-
-
0026073222
-
Novel graph theoretical approach to heteroatoms in quantitative structure-activity relationships
-
Randić, M. Novel graph theoretical approach to heteroatoms in quantitative structure-activity relationships. Chemom. Intell. Lab. Syst. 1991, 10, 213-227.
-
(1991)
Chemom. Intell. Lab. Syst.
, vol.10
, pp. 213-227
-
-
Randić, M.1
-
16
-
-
84986432885
-
On computation of optimal parameters for multivariate analysis of structure-property relationship
-
Randić, M. On computation of optimal parameters for multivariate analysis of structure-property relationship. J. Comput. Chem. 1991, 12, 970-980.
-
(1991)
J. Comput. Chem.
, vol.12
, pp. 970-980
-
-
Randić, M.1
-
17
-
-
0001274155
-
On characterization of the CC double bond in alkenes
-
Randić, M.; Pompe, M. On characterization of the CC double bond in alkenes. SAR QSAR Environ. Res. 1999, 10, 451-471.
-
(1999)
SAR QSAR Environ. Res.
, vol.10
, pp. 451-471
-
-
Randić, M.1
Pompe, M.2
-
18
-
-
0000933862
-
Construction of high quality structure - Property - Activity regressions: The boiling points of sulfides
-
Randić, M.; Basak, S. C. Construction of high quality structure - property - activity regressions: the boiling points of sulfides. J. Chem. Inf. Comput. Sci. 2000, 40, 899-905.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 899-905
-
-
Randić, M.1
Basak, S.C.2
-
19
-
-
0034538310
-
On use of variable connectivity index for characterization of amino acids
-
Randić, M.; Mills, D.; Basak, S. C. On use of variable connectivity index for characterization of amino acids. Int. J. Quantum Chem. 2000, 80, 1199-1209.
-
(2000)
Int. J. Quantum Chem.
, vol.80
, pp. 1199-1209
-
-
Randić, M.1
Mills, D.2
Basak, S.C.3
-
20
-
-
0037003574
-
Modeling of the heat capacity of polymers with the variable connectivity index
-
Liu, D.; Zhong, C. Modeling of the heat capacity of polymers with the variable connectivity index. Polym. J. 2002, 34, 954-961.
-
(2002)
Polym. J.
, vol.34
, pp. 954-961
-
-
Liu, D.1
Zhong, C.2
-
21
-
-
0035877382
-
Improved molecular descriptors based on the optimization of correlation weights of local graph invariants
-
Krenkel, G.; Castro, E. A.; Toropov, A. A. Improved molecular descriptors based on the optimization of correlation weights of local graph invariants. THEOCHEM 2001, 542, 107-113.
-
(2001)
THEOCHEM
, vol.542
, pp. 107-113
-
-
Krenkel, G.1
Castro, E.A.2
Toropov, A.A.3
-
22
-
-
3042795630
-
A QSAR study on inhibitory activity of 1-phenylbenzimidazoles against the platelet-derived growth factor receptor
-
Zhong, C.; He, J.; Xue, C.; Li, Y. A QSAR study on inhibitory activity of 1-phenylbenzimidazoles against the platelet-derived growth factor receptor. Bioorg. Med. Chem. 2004, 12, 4009-4015.
-
(2004)
Bioorg. Med. Chem.
, vol.12
, pp. 4009-4015
-
-
Zhong, C.1
He, J.2
Xue, C.3
Li, Y.4
-
23
-
-
0038173398
-
External factor variable connectivity index
-
Hu, Q.-N.; Liang, Y.-Z.; Wang, Y.-L.; Xu, C.-J.; Zeng, Z.-D.; Fang, K.-T.; Peng, X.-L.; Hong, Y. External factor variable connectivity index. J. Chem. Inf. Comput. Sci. 2003, 43, 773-778.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 773-778
-
-
Hu, Q.-N.1
Liang, Y.-Z.2
Wang, Y.-L.3
Xu, C.-J.4
Zeng, Z.-D.5
Fang, K.-T.6
Peng, X.-L.7
Hong, Y.8
-
24
-
-
1842759773
-
Structural intepretation of a topological index. 1. External factor variable connectivity index (EFVCI)
-
Hu, Q.-N.; Liang, Y.-Z.; Peng, X.-L.; Yin, H.; Fang, K.-T. Structural intepretation of a topological index. 1. External factor variable connectivity index (EFVCI). J. Chem. Inf. Comput. Sci. 2004, 44, 437-446.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 437-446
-
-
Hu, Q.-N.1
Liang, Y.-Z.2
Peng, X.-L.3
Yin, H.4
Fang, K.-T.5
-
25
-
-
0037955411
-
Computing the variable vertex-connectivity index
-
Kezele, N.; Klasinc, L.; von Knop, J.; Ivaniš, S.; Nikolić, S. Computing the variable vertex-connectivity index. Croat. Chem. Acta 2002, 75, 651-661.
-
(2002)
Croat. Chem. Acta
, vol.75
, pp. 651-661
-
-
Kezele, N.1
Klasinc, L.2
Von Knop, J.3
Ivaniš, S.4
Nikolić, S.5
-
26
-
-
12344270161
-
Using variable and fixed topological indices for the prediction of reaction rate constants of volatile unsaturated hydrocarbons with OH radicals
-
Pompe, M.; Veber, M.; Randić, M.; Balaban, A. T. Using variable and fixed topological indices for the prediction of reaction rate constants of volatile unsaturated hydrocarbons with OH radicals. Molecules 2004, 9, 1160-1176.
-
(2004)
Molecules
, vol.9
, pp. 1160-1176
-
-
Pompe, M.1
Veber, M.2
Randić, M.3
Balaban, A.T.4
-
27
-
-
12344308328
-
Variable connectivity index as a tool for modeling structure-property relationship
-
Randić, M.; Pompe, M.; Mills, D.; Basak, S. C. Variable connectivity index as a tool for modeling structure-property relationship. Molecules 2004, 9, 1177-1193.
-
(2004)
Molecules
, vol.9
, pp. 1177-1193
-
-
Randić, M.1
Pompe, M.2
Mills, D.3
Basak, S.C.4
-
28
-
-
0042561879
-
On variable Wiener index
-
Lučič, B.; Miličevič, A.; Nikolić, S.; Trinajstić, N. On variable Wiener index. Indian J. Chem., Sect. A 2003, 42, 1279-1282.
-
(2003)
Indian J. Chem., Sect. A
, vol.42
, pp. 1279-1282
-
-
Lučič, B.1
Miličevič, A.2
Nikolić, S.3
Trinajstić, N.4
-
30
-
-
11844266567
-
Topological indices derived from the G(a,b,c) matrix, useful as physicochemical property indices
-
Perdih, A.; Perdih, B. Topological indices derived from the G(a,b,c) matrix, useful as physicochemical property indices. Acta Chim. Slov. 2004, 51, 598-609.
-
(2004)
Acta Chim. Slov.
, vol.51
, pp. 598-609
-
-
Perdih, A.1
Perdih, B.2
-
31
-
-
0024017036
-
Search for useful graph theoretical invariants of molecular-structure
-
Randić, M.; Hansen, P. J.; Jurs, P. C. Search for useful graph theoretical invariants of molecular-structure. J. Chem. Inf. Comput. Sci 1988, 28, 60-68.
-
(1988)
J. Chem. Inf. Comput. Sci
, vol.28
, pp. 60-68
-
-
Randić, M.1
Hansen, P.J.2
Jurs, P.C.3
-
32
-
-
14844286161
-
Variable connectivity index as a tool for solving 'anti-connectivity' problem
-
Pompe, M. Variable connectivity index as a tool for solving 'anti-connectivity' problem. Chem. Phys Lett. 2005, 404, 296-299.
-
(2005)
Chem. Phys Lett.
, vol.404
, pp. 296-299
-
-
Pompe, M.1
-
33
-
-
8644280181
-
Characterization of molecular branching
-
Randić, M. Characterization of molecular branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 6609-6615
-
-
Randić, M.1
-
34
-
-
0022112648
-
Calculation of flame ionization detector relative response factors using the effective carbon number concept
-
Scanion, J. T.; Willis, D. E. Calculation of flame ionization detector relative response factors using the effective carbon number concept. J. Chromatogr. Sci. 1985, 23, 333-340.
-
(1985)
J. Chromatogr. Sci.
, vol.23
, pp. 333-340
-
-
Scanion, J.T.1
Willis, D.E.2
-
36
-
-
4244058520
-
Gas-phase reactions of the hydroxyl radicals
-
Atkinson, R. Gas-Phase Reactions of the Hydroxyl Radicals. Chem. Rev. 1986, 86, 69-201.
-
(1986)
Chem. Rev.
, vol.86
, pp. 69-201
-
-
Atkinson, R.1
-
37
-
-
0001952659
-
Kinetics and mechanisms of the gas-phase reactions of the hydroxyl radical with organic compounds
-
Monograph
-
Atkinson, R. Kinetics and mechanisms of the gas-phase reactions of the hydroxyl radical with organic compounds. J. Phys. Chem. Ref. Data 1989, Monograph 1, 1-246.
-
(1989)
J. Phys. Chem. Ref. Data
, vol.1
, pp. 1-246
-
-
Atkinson, R.1
-
38
-
-
0000146030
-
Gas-phase tropospheric chemistry of organic compounds
-
Monograph
-
Atkinson, R. Gas-phase tropospheric chemistry of organic compounds. J. Phys. Chem. Ref. Data 1994, Monograph 2, 1-216.
-
(1994)
J. Phys. Chem. Ref. Data
, vol.2
, pp. 1-216
-
-
Atkinson, R.1
-
39
-
-
0000561574
-
Estimation of gas-phase hydroxyl radical rate constants for organic chemicals
-
Atkinson, R. Estimation of Gas-Phase Hydroxyl Radical Rate Constants for Organic Chemicals. Environ. Toxicol. Chem. 1988, 7, 435-442.
-
(1988)
Environ. Toxicol. Chem.
, vol.7
, pp. 435-442
-
-
Atkinson, R.1
-
40
-
-
84985304808
-
The correlation of rate coefficients for H-atom abstraction by OH radicals with C-H bond dissociation enthalpies
-
Heickler, J. The correlation of Rate Coefficients for H-Atom Abstraction by OH Radicals with C-H Bond Dissociation Enthalpies. Int. J. Chem. Kinet. 1981, 13, 651-665.
-
(1981)
Int. J. Chem. Kinet.
, vol.13
, pp. 651-665
-
-
Heickler, J.1
-
42
-
-
0026448688
-
Environmental persistence of organic compounds estimated from structure-reactivity and linear free-energy relationships-unsaturated aliphatics
-
Grosjean, D.; Williams, E. L., II. Environmental persistence of organic compounds estimated from structure-reactivity and linear free-energy relationships-unsaturated aliphatics. Atmos. Environ. 1992, 26A, 1395-1405.
-
(1992)
Atmos. Environ.
, vol.26 A
, pp. 1395-1405
-
-
Grosjean, D.1
Williams II, E.L.2
-
43
-
-
0030123117
-
An ab initio study on reactivity of chloro ethane with hydroxyl radical: Application of G2 theory
-
Sekušak, S.; Güsten, H.; Sabljić, A. An ab initio study on reactivity of chloro ethane with hydroxyl radical: Application of G2 theory. J. Phys. Chem. 1996, 100, 6212-6224.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6212-6224
-
-
Sekušak, S.1
Güsten, H.2
Sabljić, A.3
-
44
-
-
0030029591
-
Estimation of gas-phase hydroxyl radical rate constants of oxygenated compounds based on molecular orbital calculations
-
Klamt, A. Estimation of gas-phase hydroxyl radical rate constants of oxygenated compounds based on molecular orbital calculations. Chemosphere 1996, 32, 717-726.
-
(1996)
Chemosphere
, vol.32
, pp. 717-726
-
-
Klamt, A.1
-
47
-
-
0026323616
-
Multivariate modelling of the rate constant of the gas-phase reaction of haloalkanes with the hydroxyl radical
-
Tosato, M. L.; Chiorboli, C.; Eriksson, L.; Jonsson, L. Multivariate modelling of the rate constant of the gas-phase reaction of haloalkanes with the hydroxyl radical. Sci. Total Environ. 1991, 109/110, 307-325.
-
(1991)
Sci. Total Environ.
, vol.109-110
, pp. 307-325
-
-
Tosato, M.L.1
Chiorboli, C.2
Eriksson, L.3
Jonsson, L.4
-
48
-
-
0028159430
-
Multivariate QSARs to model the hydroxyl radical rate constant for halogenated aliphatic hydrocarbons
-
Eriksson, L.; Rännar, S.; Sjöström, M.; Hermens, J. L. M. Multivariate QSARs to model the hydroxyl radical rate constant for halogenated aliphatic hydrocarbons. Environmetrics 1994, 5, 197-208.
-
(1994)
Environmetrics
, vol.5
, pp. 197-208
-
-
Eriksson, L.1
Rännar, S.2
Sjöström, M.3
Hermens, J.L.M.4
-
49
-
-
0000232827
-
Comparative QSAR study on hydroxyl radical reactivity with unsaturated hydrocarbons: PLS versus MLR
-
Medven, Z.; Güsten, H.; Sabljić, A. Comparative QSAR study on hydroxyl radical reactivity with unsaturated hydrocarbons: PLS versus MLR. J. Chemom. 1996, 10, 135-147.
-
(1996)
J. Chemom.
, vol.10
, pp. 135-147
-
-
Medven, Z.1
Güsten, H.2
Sabljić, A.3
-
50
-
-
0001752280
-
Prediction of hydroxyl radical rate constants from molecular structure
-
Bakken, G. A.; Jurs, P. C. Prediction of hydroxyl radical rate constants from molecular structure. J. Chem. Inf. Comput. Sci. 1999, 39, 1064-1075.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1064-1075
-
-
Bakken, G.A.1
Jurs, P.C.2
-
51
-
-
5444232094
-
Validated QSAR prediction of OH tropospheric degradation of VOCs: Splitting into training - Test set and consensus modeling
-
Gramatica, P.; Pilutti, P.; Papa, E. Validated QSAR prediction of OH tropospheric degradation of VOCs: Splitting into training - test set and consensus modeling. J. Chem. Inf. Comput. Sci. 2004, 44, 1794-1802.
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, pp. 1794-1802
-
-
Gramatica, P.1
Pilutti, P.2
Papa, E.3
-
52
-
-
0029451185
-
A predicting tropospheric degradation of chemicals: From estimation to computations
-
Güsten, H.; Medven, Z.; Sekušak, S.; Sabljić, A. A Predicting Tropospheric Degradation of Chemicals: From Estimation to Computations. SAR QSAR Environ. Res. 1995, 4, 197-209.
-
(1995)
SAR QSAR Environ. Res.
, vol.4
, pp. 197-209
-
-
Güsten, H.1
Medven, Z.2
Sekušak, S.3
Sabljić, A.4
-
53
-
-
0033103796
-
Predicting the abiotic degradability of organic pollutants in the troposphere
-
Güsten, H. Predicting the abiotic degradability of organic pollutants in the troposphere. Chemosphere 1999, 38, 1361-1370.
-
(1999)
Chemosphere
, vol.38
, pp. 1361-1370
-
-
Güsten, H.1
-
54
-
-
0001752280
-
Prediction of hydroxyl radical rate constants from molecular structure
-
Bakken, G. A.; Jurs, P. C. Prediction of hydroxyl radical rate constants from molecular structure. J. Chem. Inf. Comput. Sci. 1999, 39, 1064-1075.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1064-1075
-
-
Bakken, G.A.1
Jurs, P.C.2
-
55
-
-
0028990418
-
Estimation of hydroxyl radical reaction rate constants for gas-phase organic compounds using a structure-reactivity relationship: An update
-
Kwok, E. C.; Atkinson, R. Estimation of hydroxyl radical reaction rate constants for gas-phase organic compounds using a structure-reactivity relationship: an update. Atmos. Environ. 1995, 29, 1685-1695.
-
(1995)
Atmos. Environ.
, vol.29
, pp. 1685-1695
-
-
Kwok, E.C.1
Atkinson, R.2
-
56
-
-
0001728908
-
Qunatum-chemical descriptors in QSAR/QSPR studies
-
Karelson, M.; Lobanov, V. S.; Katritzky, A. R. Qunatum-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
|