-
1
-
-
0000247432
-
A characterization of molecular similarity methods for a property prediction
-
Johnson M.A., Basak S.C., Maggiora G.: A characterization of molecular similarity methods for a property prediction. Math. Comput. Modeling. 11, 630, (1988).
-
(1988)
Math. Comput. Modeling
, vol.11
, pp. 630
-
-
Johnson, M.A.1
Basak, S.C.2
Maggiora, G.3
-
2
-
-
0023981806
-
Determining structural similarity of chemicals using graph-theoretic indices
-
Basak S.C., Magnuson V.R., Niemi G.J., Regal R.R.: Determining structural similarity of chemicals using graph-theoretic indices. Discrete Appl. Math. 17, 19, (1988).
-
(1988)
Discrete Appl. Math.
, vol.17
, pp. 19
-
-
Basak, S.C.1
Magnuson, V.R.2
Niemi, G.J.3
Regal, R.R.4
-
3
-
-
33845379303
-
Atom pairs as molecular features in structure-activity studies: Definition and applications
-
Carhart R.E., Smith D.H., Venkataraghvan R.: Atom pairs as molecular features in structure-activity studies: definition and applications. J. Chem. Inf. Comput. Sci. 25, 64, (1985).
-
(1985)
J. Chem. Inf. Comput. Sci.
, vol.25
, pp. 64
-
-
Carhart, R.E.1
Smith, D.H.2
Venkataraghvan, R.3
-
5
-
-
0020035735
-
A quantitative structure-activity relationship study of N-alkylmerkeptobemidones and triaziones using structural information content
-
Ray S.K., Basak S.C., Raychaudhary C., Roy A.B., Ghosh J.J.: A quantitative structure-activity relationship study of N-alkylmerkeptobemidones and triaziones using structural information content. Arzneim. Forsch. 32, 322, (1982).
-
(1982)
Arzneim. Forsch.
, vol.32
, pp. 322
-
-
Ray, S.K.1
Basak, S.C.2
Raychaudhary, C.3
Roy, A.B.4
Ghosh, J.J.5
-
6
-
-
0024034894
-
Molecular modeling of the physical properties of the alkanes
-
Needham D.E., Wei I.C., Seybold P.G.: Molecular modeling of the physical properties of the alkanes. J. Am. Chem. Soc. 110, 4186, (1988).
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 4186
-
-
Needham, D.E.1
Wei, I.C.2
Seybold, P.G.3
-
7
-
-
9444296174
-
Highly discriminating distance based topological index
-
Balaban A.T.: Highly discriminating distance based topological index. Chem. Phys. Lett. 89, 399, (1982).
-
(1982)
Chem. Phys. Lett.
, vol.89
, pp. 399
-
-
Balaban, A.T.1
-
8
-
-
84961488478
-
Topological indices based on topological distances in molecular graphs
-
Balaban A.T.: Topological indices based on topological distances in molecular graphs. Pure Appl. Chem. 55, 199, (1983).
-
(1983)
Pure Appl. Chem.
, vol.55
, pp. 199
-
-
Balaban, A.T.1
-
9
-
-
0028495179
-
Correlation between structure and normal boiling points of haloalkanes C1-C4 using neural networks
-
Balaban A.T., Basak S.C., Colburn T., Grunwald G.D.: Correlation between structure and normal boiling points of haloalkanes C1-C4 using neural networks. J. Chem. Inf. Comput. Sci. 34, 1118, (1994).
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 1118
-
-
Balaban, A.T.1
Basak, S.C.2
Colburn, T.3
Grunwald, G.D.4
-
10
-
-
0001302541
-
Molecular similarity and estimation of molecular properties
-
Basak S.C., Grunwald G.D.: Molecular similarity and estimation of molecular properties. J. Chem. Inf. Comput. Sci. 35, 366, (1995).
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 366
-
-
Basak, S.C.1
Grunwald, G.D.2
-
11
-
-
0021707752
-
A quantitative correlation of the LC50 values of esters in Pimephales promelas using physicochemical and topological parameters
-
Basak S.C., Gieschen O.P., Magnuson V.R.: A quantitative correlation of the LC50 values of esters in Pimephales promelas using physicochemical and topological parameters. Environ. Toxicol. Chem. 3, 191, (1984).
-
(1984)
Environ. Toxicol. Chem.
, vol.3
, pp. 191
-
-
Basak, S.C.1
Gieschen, O.P.2
Magnuson, V.R.3
-
12
-
-
0029119326
-
Use of graph theoretic parameters in risk assessment of chemicals
-
Basak S.C., Bertelsen S., Grunwald G.D.: Use of graph theoretic parameters in risk assessment of chemicals. Toxicol. Lett. 79, 239, (1995).
-
(1995)
Toxicol. Lett.
, vol.79
, pp. 239
-
-
Basak, S.C.1
Bertelsen, S.2
Grunwald, G.D.3
-
13
-
-
0028321225
-
Molecular similarity and risk assessment: Analog selection and property estimation using graph invariants
-
Basak S.C., Grunwald G.D.: Molecular similarity and risk assessment: Analog selection and property estimation using graph invariants. SAR QSAR Environ. Res. 2, 289, (1994).
-
(1994)
SAR QSAR Environ. Res.
, vol.2
, pp. 289
-
-
Basak, S.C.1
Grunwald, G.D.2
-
15
-
-
0029088410
-
Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study
-
Basak S.C., Grunwald G.D.: Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study. Chemosphere. 31, 2529, (1995).
-
(1995)
Chemosphere
, vol.31
, pp. 2529
-
-
Basak, S.C.1
Grunwald, G.D.2
-
16
-
-
0000422818
-
Optimal characterization of structure for prediction of properties
-
Basak S.C., Niemi G.J., Veith G.D.: Optimal characterization of structure for prediction of properties. J. Math. Chem. 4, 185, (1990).
-
(1990)
J. Math. Chem.
, vol.4
, pp. 185
-
-
Basak, S.C.1
Niemi, G.J.2
Veith, G.D.3
-
17
-
-
0000969438
-
Predicting properties of molecules using graph invariants
-
Basak S.C., Niemi G.J., Veith G.D.: Predicting properties of molecules using graph invariants. J. Math. Chem. 7, 243, (1991).
-
(1991)
J. Math. Chem.
, vol.7
, pp. 243
-
-
Basak, S.C.1
Niemi, G.J.2
Veith, G.D.3
-
18
-
-
21744461465
-
Book title
-
Garattini S., Goldin A., Hawking F., Kopin I.J., Ed.; Academic Press: New York
-
Hansch C. Book title, In Advances in Pharmacology and Chemotherapy; Garattini S., Goldin A., Hawking F., Kopin I.J., Ed.; Academic Press: New York, pp. 45, (1975).
-
(1975)
Advances in Pharmacology and Chemotherapy
, pp. 45
-
-
Hansch, C.1
-
19
-
-
0002398326
-
Book title
-
Ariens E.J., Ed.; Academic Press: New York
-
Austel V., Kutter E. Book title, In Drug Design; Ariens E.J., Ed.; Academic Press: New York, Vol. 10, pp. 1-67, (1980).
-
(1980)
Drug Design
, vol.10
, pp. 1-67
-
-
Austel, V.1
Kutter, E.2
-
20
-
-
0023202542
-
Use of molecular complexity indices in predictive pharmacology and toxicology: A QSAR approach
-
Basak S.C.: Use of molecular complexity indices in predictive pharmacology and toxicology: A QSAR approach. Med. Sci. Res. 15, 605, (1987).
-
(1987)
Med. Sci. Res.
, vol.15
, pp. 605
-
-
Basak, S.C.1
-
22
-
-
84987111091
-
Chemical graph theory: Modelling the thermodynamic properties of molecules
-
Mekenyan O., Bonchev D., Trinajstic N.: Chemical graph theory: Modelling the thermodynamic properties of molecules. Int. J. Quant. Chem. 18, 369, (1980).
-
(1980)
Int. J. Quant. Chem.
, vol.18
, pp. 369
-
-
Mekenyan, O.1
Bonchev, D.2
Trinajstic, N.3
-
23
-
-
0003578044
-
Book title
-
Verther G., Dewer M.J.S., Fisher H., Fukui K., Hartmann H., Jaffe H.H., Jortner J., Kutzelnigg W., Ruedenberg K., Scrocco E., Zeil W., Eds.; Springer-Verlag: Berlin-Heidelberg-New York
-
Balaban A.T. Book title, In Lecture Notes in Chemistry, Verther G., Dewer M.J.S., Fisher H., Fukui K., Hartmann H., Jaffe H.H., Jortner J., Kutzelnigg W., Ruedenberg K., Scrocco E., Zeil W., Eds.; Springer-Verlag: Berlin-Heidelberg-New York, Vol. 15, pp. 22, (1980).
-
(1980)
Lecture Notes in Chemistry
, vol.15
, pp. 22
-
-
Balaban, A.T.1
-
25
-
-
8544254107
-
Structural determination of paraffin boiling points
-
Wiener H.: Structural determination of paraffin boiling points. J. Am. Chem. Soc. 69, 17, (1947).
-
(1947)
J. Am. Chem. Soc.
, vol.69
, pp. 17
-
-
Wiener, H.1
-
26
-
-
33947441259
-
Correlation of heats of isomerization and differences in heats of vaporization of isomers among the paraffin hydrocarbons
-
Wiener H.: Correlation of heats of isomerization and differences in heats of vaporization of isomers among the paraffin hydrocarbons. J. Am. Chem. Soc. 69 2636, (1947).
-
(1947)
J. Am. Chem. Soc.
, vol.69
, pp. 2636
-
-
Wiener, H.1
-
27
-
-
0001004896
-
Relation on the physical properties of isomeric alkanes to molecular structure: Surface tension, specific dispersion and critical solution temperature in aniline
-
Wiener H.: Relation on the physical properties of isomeric alkanes to molecular structure: Surface tension, specific dispersion and critical solution temperature in aniline. J. Phys. Chem. 52, 1082, (1948).
-
(1948)
J. Phys. Chem.
, vol.52
, pp. 1082
-
-
Wiener, H.1
-
28
-
-
0000047889
-
Influence of neighbor bonds on additive bond properties in paraffins
-
Platt J.R.: Influence of neighbor bonds on additive bond properties in paraffins. J. Chem. Phys. 15, 419, (1947).
-
(1947)
J. Chem. Phys.
, vol.15
, pp. 419
-
-
Platt, J.R.1
-
29
-
-
0003021395
-
Prediction of isomeric differences in paraffin properties
-
Platt J.R.: Prediction of isomeric differences in paraffin properties. J. Phys. Chem. 6, 328, (1952).
-
(1952)
J. Phys. Chem.
, vol.6
, pp. 328
-
-
Platt, J.R.1
-
30
-
-
0001219776
-
Topological index; newly proposed quantity characterizing the topological nature of structure of isomers of saturated hydrocarbons
-
Hosoya H.: Topological index; newly proposed quantity characterizing the topological nature of structure of isomers of saturated hydrocarbons. Bull. Chem. Soc. Jpn. 44, 2332, (1971).
-
(1971)
Bull. Chem. Soc. Jpn.
, vol.44
, pp. 2332
-
-
Hosoya, H.1
-
31
-
-
0001650426
-
Topological index as strong sorting device for coding chemical structure
-
Hosoya H.: Topological index as strong sorting device for coding chemical structure. J. Chem. Doc. 12, 181, (1972).
-
(1972)
J. Chem. Doc.
, vol.12
, pp. 181
-
-
Hosoya, H.1
-
32
-
-
8644280181
-
On charcterization of molecular branching
-
Randic M.: On charcterization of molecular branching. J. Am. Chem. Soc. 97, 6609, (1975).
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 6609
-
-
Randic, M.1
-
33
-
-
0035959183
-
Application of graph theory: Relationship of molecular connectivity index and atomic molecular connectivity index with anti-HSV activity
-
Gupta S., Singh M., Madan A.K.: Application of graph theory: Relationship of molecular connectivity index and atomic molecular connectivity index with anti-HSV activity. J. Mol. Struct. (THEOCHEM) 147, 571, (2001).
-
(2001)
J. Mol. Struct. (THEOCHEM)
, vol.147
, pp. 571
-
-
Gupta, S.1
Singh, M.2
Madan, A.K.3
-
35
-
-
0002977109
-
Steric Fit in QSAR
-
Balaban A.T., Chiriac A., Motoc, I., Simon, Z.: Steric Fit in QSAR. Lect. Notes Chem. 15, 22, (1980).
-
(1980)
Lect. Notes Chem.
, vol.15
, pp. 22
-
-
Balaban, A.T.1
Chiriac, A.2
Motoc, I.3
Simon, Z.4
-
36
-
-
9444296174
-
Highly discriminating distance based topological index
-
Balaban A.T.: Highly discriminating distance based topological index. Chem. Phys. Lett. 89, 399, (1982).
-
(1982)
Chem. Phys. Lett.
, vol.89
, pp. 399
-
-
Balaban, A.T.1
-
37
-
-
33845378719
-
Applications of graph theory in chemistry
-
Balaban A.T.: Applications of graph theory in chemistry. J. Chem. Inf. Comput. Sci. 25, 334, (1985).
-
(1985)
J. Chem. Inf. Comput. Sci.
, vol.25
, pp. 334
-
-
Balaban, A.T.1
-
38
-
-
0000824016
-
Computer programme for topological index J (average distance sum connectivity)
-
Balaban A.T., Filip P.: Computer programme for topological index J (average distance sum connectivity). J. Math. Chem. 16, 163, (1984).
-
(1984)
J. Math. Chem.
, vol.16
, pp. 163
-
-
Balaban, A.T.1
Filip, P.2
-
39
-
-
0012986327
-
Application of graph theory: Relationship of molecular connectivity index, Wiener's index and eccentric connectivity index with diuretic activity
-
Sardana S., Madan A.K.: Application of graph theory: Relationship of molecular connectivity index, Wiener's index and eccentric connectivity index with diuretic activity. Commun. Math. Chem. (MATCH) 43, 85, (2001).
-
(2001)
Commun. Math. Chem. (MATCH)
, vol.43
, pp. 85
-
-
Sardana, S.1
Madan, A.K.2
-
40
-
-
1542455505
-
Predicting anticonvulsant activity of benzamides/benzylamine: Computational approach using topological descriptors
-
Sardana S., Madan A.K.: Predicting anticonvulsant activity of benzamides/benzylamine: Computational approach using topological descriptors. Commun. Math. Chem. (MATCH) 45, 35, (2002).
-
(2002)
Commun. Math. Chem. (MATCH)
, vol.45
, pp. 35
-
-
Sardana, S.1
Madan, A.K.2
-
41
-
-
0036977012
-
Predicting anti-HIV activity of TIBO derivatives: Computational approach using a novel topological descriptor
-
Sardana S., Madan A.K.: Predicting anti-HIV activity of TIBO derivatives: Computational approach using a novel topological descriptor. J. Mol. Model. 8, 258, (2002).
-
(2002)
J. Mol. Model.
, vol.8
, pp. 258
-
-
Sardana, S.1
Madan, A.K.2
-
42
-
-
0037084418
-
Application of graph theory: Relationship of eccentric connectivity index and Wiener's index with anti-inflammatory activity
-
Gupta S., Singh M., Madan A.K.: Application of graph theory: Relationship of eccentric connectivity index and Wiener's index with anti-inflammatory activity. J. Math. Anal. Applic. 266, 259, (2002).
-
(2002)
J. Math. Anal. Applic.
, vol.266
, pp. 259
-
-
Gupta, S.1
Singh, M.2
Madan, A.K.3
-
43
-
-
0027974044
-
Dopamine receptors: Molecular biology, biochemistry and behavioural aspects
-
Jackson D.M., Westlind-Danielson A.: Dopamine receptors: Molecular biology, biochemistry and behavioural aspects. Pharmacol. Ther. 64, 291, (1994).
-
(1994)
Pharmacol. Ther.
, vol.64
, pp. 291
-
-
Jackson, D.M.1
Westlind-Danielson, A.2
-
44
-
-
6844250767
-
Dopamine receptors: From structure to function
-
Missale C., Nash S.R., Robinson S.W., Jaber M., Caron M.G.: Dopamine receptors: From structure to function. Physiol. Rev. 78, 189, (1988).
-
(1988)
Physiol. Rev.
, vol.78
, pp. 189
-
-
Missale, C.1
Nash, S.R.2
Robinson, S.W.3
Jaber, M.4
Caron, M.G.5
-
45
-
-
0035101404
-
Antipsychotic drugs: Importance of dopamine receptors for mechanisms of therapeutic actions and side effects
-
Strange P.O.: Antipsychotic drugs: Importance of dopamine receptors for mechanisms of therapeutic actions and side effects. Pharmacol. Rev. 53, 119, (2001).
-
(2001)
Pharmacol. Rev.
, vol.53
, pp. 119
-
-
Strange, P.O.1
-
47
-
-
0030610305
-
3 receptor: Neurology and potential clinical relevance
-
3 receptor: neurology and potential clinical relevance. Pharmacol. Rev. 49, 231, (1997).
-
(1997)
Pharmacol. Rev.
, vol.49
, pp. 231
-
-
Levant, B.1
-
48
-
-
0037278185
-
3 dopamine receptor ligands as potential therapeutic agents for neurological and neuropsychiatric disorders
-
3 dopamine receptor ligands as potential therapeutic agents for neurological and neuropsychiatric disorders. Curr. Pharm. Des. 9, 643, (2003).
-
(2003)
Curr. Pharm. Des.
, vol.9
, pp. 643
-
-
Luedtke, R.R.1
Mach, R.H.2
-
49
-
-
0026810530
-
3 dopamine receptor
-
3 dopamine receptor. Arzneim.-Forsch./Drug Res. 42, 224, (1992).
-
(1992)
Arzneim.-Forsch./Drug Res.
, vol.42
, pp. 224
-
-
Sokoloff, P.1
Giros, B.2
Martres, M.P.3
Andrieux, M.4
Besancon, R.5
Pilon, C.6
Bouthenet, M.L.7
Souil, E.8
-
51
-
-
0034741123
-
3 receptor as a therapeutic target for antipsychotic and antiparkinsonian drugs
-
3 receptor as a therapeutic target for antipsychotic and antiparkinsonian drugs. Pharmacol. Ther. 90, 231, (2001).
-
(2001)
Pharmacol. Ther.
, vol.90
, pp. 231
-
-
Joyce, J.N.1
-
52
-
-
0037137596
-
3 receptor ligands
-
3 receptor ligands. J. Med. Chem. 45, 5727, (2002).
-
(2002)
J. Med. Chem.
, vol.45
, pp. 5727
-
-
Leopolde, M.1
Berardi, F.2
Colabufo, N.A.3
Giorgio, P.D.4
Lacivita, E.5
Perrone, R.6
Tortorella, V.7
-
54
-
-
0027194404
-
Modulation of cocaine self-administration in the rat through D-3 dopamine receptors
-
Caine S.B., Koob G.F.: Modulation of cocaine self-administration in the rat through D-3 dopamine receptors. Science 260, 1814, (1993).
-
(1993)
Science
, vol.260
, pp. 1814
-
-
Caine, S.B.1
Koob, G.F.2
-
55
-
-
0034722041
-
3 receptor
-
3 receptor. Eur. J. Pharmacol. 407, 47, (2000).
-
(2000)
Eur. J. Pharmacol.
, vol.407
, pp. 47
-
-
Wood, M.D.1
Boyfield, I.2
Nash, D.J.3
Jewitt, F.R.4
Avenell, K.Y.5
Riley, G.J.6
-
56
-
-
36849142106
-
Influence of interatomic forces on paraffin properties
-
Wiener H.: Influence of interatomic forces on paraffin properties. J. Chem. Phys. 15, 766, (1947).
-
(1947)
J. Chem. Phys.
, vol.15
, pp. 766
-
-
Wiener, H.1
-
57
-
-
0000148076
-
Vapour pressure-Temperature relationship among the branched paraffin hydrocarbons
-
Wiener H.: Vapour pressure-Temperature relationship among the branched paraffin hydrocarbons. J. Phys. Chem. 52, 425, (1948).
-
(1948)
J. Phys. Chem.
, vol.52
, pp. 425
-
-
Wiener, H.1
-
58
-
-
0001004896
-
Relation on the physical properties of isomeric alkanes to molecular structure, surface tension, specific dispersion and critical solution temperature in aniline
-
Wiener H.: Relation on the physical properties of isomeric alkanes to molecular structure, surface tension, specific dispersion and critical solution temperature in aniline. J. Phys. Colloid. Chem. 52, 1082, (1948).
-
(1948)
J. Phys. Colloid. Chem.
, vol.52
, pp. 1082
-
-
Wiener, H.1
-
59
-
-
0027659228
-
Wiener matrix; source of novel graph invariants
-
Randic M., Guo X., Oxely T., Krishnapriyan H.: Wiener matrix; source of novel graph invariants. J. Chem. Inf. Comput. Sci. 33, 709, (1993).
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 709
-
-
Randic, M.1
Guo, X.2
Oxely, T.3
Krishnapriyan, H.4
-
60
-
-
0028397183
-
Wiener matrix invariants
-
Randic M., Guo X., Oxely T., Krishnapriyan H., Naylor L.: Wiener matrix invariants. J. Chem. Inf. Comput. Sci. 34, 361, (1994).
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 361
-
-
Randic, M.1
Guo, X.2
Oxely, T.3
Krishnapriyan, H.4
Naylor, L.5
-
61
-
-
0002938511
-
Eccentric connectivity index; a novel highly discriminating topological descriptor for structure property and structure activity studies
-
Sharma V., Goswami R., Madan A.K.: Eccentric connectivity index; A novel highly discriminating topological descriptor for structure property and structure activity studies. J. Chem. Inf. Comput. Sci. 37, 273, (1997).
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 273
-
-
Sharma, V.1
Goswami, R.2
Madan, A.K.3
-
62
-
-
0034798063
-
Predicting anti-HIV activity: Computational approach using novel topological descriptor
-
Gupta S., Singh M., Madan A.K.: Predicting anti-HIV activity: computational approach using novel topological descriptor. J. Comput. Aid. Mol. Des. 15, 671, (2001).
-
(2001)
J. Comput. Aid. Mol. Des.
, vol.15
, pp. 671
-
-
Gupta, S.1
Singh, M.2
Madan, A.K.3
-
63
-
-
21744447040
-
Book title
-
CRC Press: Boca Raton
-
nd ed., CRC Press: Boca Raton (1983).
-
(1983)
nd Ed.
-
-
Trinajstic, N.1
|