-
1
-
-
8644280181
-
On characterization of molecular branching
-
Randić, M. On 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
-
4
-
-
0000663216
-
Viewpoint 4-Comparative structure - Property studies: The connectivity basis
-
Randić, M.; Trinajstić N. Viewpoint 4-Comparative structure - property studies: the connectivity basis. J. Mol. Struct. (Theochem) 1993, 284, 209-221.
-
(1993)
J. Mol. Struct. (Theochem)
, vol.284
, pp. 209-221
-
-
Randić, M.1
Trinajstić, N.2
-
5
-
-
0000901406
-
Molecular connectivity chi indices for database analysis and structure - Property modeling
-
Devillers, J., Balaban, A. T., Eds.; Gordon and Breach: Amsterdam, The Netherlands
-
Hall, L. H.; Kier, L. B. Molecular connectivity chi indices for database analysis and structure - property modeling, In Topological Indices and Related descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon and Breach: Amsterdam, The Netherlands, 1999; 307-360.
-
(1999)
Topological Indices and Related Descriptors in QSAR and QSPR
, pp. 307-360
-
-
Hall, L.H.1
Kier, L.B.2
-
6
-
-
0032011973
-
Rational combinatorial library design. 1. Focus-20: A new approach to the design of targeted combinatorial chemical libraries
-
Zheng, W.; Jin-Chu, S.; Tropsha,. A. Rational combinatorial library design. 1. Focus-20: A new approach to the design of targeted combinatorial chemical libraries. J. Chem. Inf. Comput. Sci. 1998, 38, 251-258.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 251-258
-
-
Zheng, W.1
Jin-Chu, S.2
Tropsha, A.3
-
7
-
-
0032012086
-
Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity and the inverse QSAR approaches
-
Jin-Chu, S.; Zheng, W.; Tropsha, A. Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity and the inverse QSAR approaches. J. Chem. Inf. Comput. Sci. 1998, 38, 259-268.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 259-268
-
-
Jin-Chu, S.1
Zheng, W.2
Tropsha, A.3
-
8
-
-
0034611598
-
Statistical molecular design of building blocks for combinatorial chemistry
-
Linusson, A.; Gottfries, J.; Lindgren, F.; Wold, S. Statistical molecular design of building blocks for combinatorial chemistry. J. Med. Chem. 2000, 43, 1320-1328.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 1320-1328
-
-
Linusson, A.1
Gottfries, J.2
Lindgren, F.3
Wold, S.4
-
9
-
-
0033606945
-
Virtual combinatorial síntesis and computational screening of new potential anti-herpes compounds
-
De Julian-Ortiz, V.; Galvez, J.; Muñoz-Collado, C.; Garcia-Domenech, R.; Gimeno-Cardona, C. Virtual combinatorial síntesis and computational screening of new potential anti-herpes compounds. J. Med. Chem. 1999, 42, 3308-3314.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 3308-3314
-
-
De Julian-Ortiz, V.1
Galvez, J.2
Muñoz-Collado, C.3
Garcia-Domenech, R.4
Gimeno-Cardona, C.5
-
10
-
-
0029257135
-
Topological approach to drug design
-
Galvez, J.; Garcia-Domenech, R.; De Julian-Ortiz, V.; Soler, R. Topological approach to drug design. J. Chem. Inf. Comput. Sci. 1995, 35, 272-284.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 272-284
-
-
Galvez, J.1
Garcia-Domenech, R.2
De Julian-Ortiz, V.3
Soler, R.4
-
11
-
-
0031904714
-
Computer-assisted rational design of inmunosuppressive compounds
-
Grassy, G.; Calas, B.; Yasri, A.; Lana, R.; Woo, J.; Iyer, S.; Kaczorek, M.; Floc, R.; Buelow, R. Computer-assisted rational design of inmunosuppressive compounds. Nature Biotech. 1998, 16, 748-752.
-
(1998)
Nature Biotech.
, vol.16
, pp. 748-752
-
-
Grassy, G.1
Calas, B.2
Yasri, A.3
Lana, R.4
Woo, J.5
Iyer, S.6
Kaczorek, M.7
Floc, R.8
Buelow, R.9
-
12
-
-
0001164096
-
Eine bemerkung zu dem Randicshen "Molekularen Bindungs-Index (Molecular Connectivity Index)"
-
Altenburg, K. Eine bemerkung zu dem Randicshen "Molekularen Bindungs-Index (Molecular Connectivity Index)". Z. phys. Chem. Leipzig 1980, 261, 389-393.
-
(1980)
Z. Phys. Chem. Leipzig
, vol.261
, pp. 389-393
-
-
Altenburg, K.1
-
13
-
-
0019798170
-
Derivation and significance of valence molecular connectivity
-
Kier, L. B.; Hall, L. H. Derivation and significance of valence molecular connectivity. J. Pharm. Sci. 1981, 70, 583-589.
-
(1981)
J. Pharm. Sci.
, vol.70
, pp. 583-589
-
-
Kier, L.B.1
Hall, L.H.2
-
14
-
-
0042917691
-
On a topological interpretation of electronic and vibrational molecular energies
-
Galvez, J. On a topological interpretation of electronic and vibrational molecular energies. J. Mol. Struc. (Theochem) 1998, 429, 255-264.
-
(1998)
J. Mol. Struc. (Theochem)
, vol.429
, pp. 255-264
-
-
Galvez, J.1
-
15
-
-
0034299377
-
Molecular connectivity indices to semiempirical connectivity terms: Recent trends in graph theoretical descriptors
-
Pogliani, L. From molecular connectivity indices to semiempirical connectivity terms: Recent trends in graph theoretical descriptors. Chem. Rev. 2000, 100, 3827-3858.
-
(2000)
Chem. Rev.
, vol.100
, pp. 3827-3858
-
-
Pogliani, L.1
-
16
-
-
0000599619
-
Connectivity polynomial and long-range contributions in the molecular connectivity model
-
Estrada, E. Connectivity polynomial and long-range contributions in the molecular connectivity model. Chem, Phys. Lett. 1999, 312, 556-560.
-
(1999)
Chem, Phys. Lett.
, vol.312
, pp. 556-560
-
-
Estrada, E.1
-
17
-
-
0000120617
-
Intermolecular accessibility: The meaning of molecular connectivity
-
Kier, L. B.; Hall, L. H. Intermolecular accessibility: the meaning of molecular connectivity. J. Chem. Inf. Comput. Sci. 2000, 40, 784- 791.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 784-791
-
-
Kier, L.B.1
Hall, L.H.2
-
18
-
-
0000697995
-
Applications of the radius-diameter diagram to the classification of topological and geometric shapes of chemical compounds
-
Petitjean, M. Applications of the radius-diameter diagram to the classification of topological and geometric shapes of chemical compounds. J. Chem. Inf. Comput. Sci. 1992, 32, 331-337.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 331-337
-
-
Petitjean, M.1
-
20
-
-
0000694020
-
The extent of the relationship between the graph-theoretical and the geometrical shape coefficient of chemical compounds
-
Bath, P. A.; Poirrette, A. R.; Willett, P. The extent of the relationship between the graph-theoretical and the geometrical shape coefficient of chemical compounds. J. Chem. Inf. Comput. Sci. 1995, 35, 714- 716.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 714-716
-
-
Bath, P.A.1
Poirrette, A.R.2
Willett, P.3
-
21
-
-
0011951804
-
Molecular topographic descriptors
-
MATCH/CHEM/ COMP; Lacher, R. C., Ed.; Elsevier: Amsterdam
-
Randić, M. Molecular topographic descriptors. In MATCH/CHEM/ COMP 1987. Proceedings of an International Course and Conference on the Interfaces between Mathematics, Chemistry and Computer Science, Dubrovnik, Yugoslavia, 22-26 June 1987; Lacher, R. C., Ed.; Elsevier: Amsterdam, pp 101-108.
-
(1987)
Proceedings of an International Course and Conference on the Interfaces between Mathematics, Chemistry and Computer Science, Dubrovnik, Yugoslavia, 22-26 June 1987
, pp. 101-108
-
-
Randić, M.1
-
22
-
-
84990639714
-
On characterization of three-dimensional structures
-
Randić, M. On characterization of three-dimensional structures. Int. J. Quantum Chem.: Quantum Biol. Symp. 1988, 15, 201-208.
-
(1988)
Int. J. Quantum Chem.: Quantum Biol. Symp.
, vol.15
, pp. 201-208
-
-
Randić, M.1
-
23
-
-
0025672111
-
Development of 3-dimensional molecular descriptors
-
Randić, M.; Jerman-Blazić, B.; Trinajstić, N. Development of 3-dimensional molecular descriptors. Comput. Chem. 1990, 14, 237- 246.
-
(1990)
Comput. Chem.
, vol.14
, pp. 237-246
-
-
Randić, M.1
Jerman-Blazić, B.2
Trinajstić, N.3
-
24
-
-
0000167603
-
On the three-dimensional Wiener number
-
Bogdanov, B.; Nikolić, S.; Trinajstić, N. On the three-dimensional Wiener number. J. Math. Chem. 1989, 3, 299-309.
-
(1989)
J. Math. Chem.
, vol.3
, pp. 299-309
-
-
Bogdanov, B.1
Nikolić, S.2
Trinajstić, N.3
-
25
-
-
0000202259
-
Bond order weighted graphs in molecules as structure - Property indices
-
Estrada, E.; Montero, L. A. Bond order weighted graphs in molecules as structure - property indices. Mol. Eng. 1993, 2, 363-373.
-
(1993)
Mol. Eng.
, vol.2
, pp. 363-373
-
-
Estrada, E.1
Montero, L.A.2
-
26
-
-
0001677688
-
Edge adjacency relationships and molecular topographic descriptors. Definition and QSAR applications
-
Estrada, E.; Ramirez, A. Edge adjacency relationships and molecular topographic descriptors. Definition and QSAR applications. J. Chem. Inf. Comput. Sci. 1997, 37, 837-843.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 837-843
-
-
Estrada, E.1
Ramirez, A.2
-
27
-
-
0001066949
-
Three-dimensional molecular descriptors based on electron charge density weighted graphs
-
Estrada, E. Three-dimensional molecular descriptors based on electron charge density weighted graphs. J. Chem. Inf. Comput. Sci. 1995, 35, 708-713.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 708-713
-
-
Estrada, E.1
-
29
-
-
0029233860
-
Molecular topology. 15, 3D distance matrixes and related topological indices
-
Diudea, M. V.; Horvath, D.; Gruovac, A. Molecular topology. 15, 3D distance matrixes and related topological indices. J. Chem. Inf. Comput. Sci. 1995, 35, 129-135.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 129-135
-
-
Diudea, M.V.1
Horvath, D.2
Gruovac, A.3
-
30
-
-
0000551603
-
Topological organic chemistry. 9. Graph theory and molecular topological indices of stereoisomeric organic compounds
-
Schultz, H. P.; Shultz, E. S.; Schultz, T. P. Topological organic chemistry. 9. Graph theory and molecular topological indices of stereoisomeric organic compounds. J. Chem. Inf. Comput. Sci. 1995, 35, 864-870.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 864-870
-
-
Schultz, H.P.1
Shultz, E.S.2
Schultz, T.P.3
-
31
-
-
0000280492
-
Characterization of 3D molecular structure
-
Estrada, E. Characterization of 3D molecular structure, Chem. Phys. Lett. 2000, 319, 713-718.
-
(2000)
Chem. Phys. Lett.
, vol.319
, pp. 713-718
-
-
Estrada, E.1
-
32
-
-
0029231541
-
Edge adjacency relationships and a novel topological index related to molecular volume
-
Estrada, E. Edge adjacency relationships and a novel topological index related to molecular volume. J. Chem. Inf. Comput. Sci. 1995, 35, 31-33.
-
(1995)
J. Chem. Inf. Comput. Sci.
, vol.35
, pp. 31-33
-
-
Estrada, E.1
-
33
-
-
0000843813
-
Extension of edge connectivity index. Relationships to line graph indices and QSPR applications
-
Estrada, E.; Guevara, N.; Gutman, I. Extension of edge connectivity index. Relationships to line graph indices and QSPR applications. J. Chem. Inf. Comput. Sci. 1998, 38, 428-431.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 428-431
-
-
Estrada, E.1
Guevara, N.2
Gutman, I.3
-
34
-
-
0000738031
-
Edge-connectivity indices in QSPR/QSAR studies. 1. Comparison to other topological indices in QSPR studies
-
Estrada, E.; Rodriguez, L. Edge-connectivity indices in QSPR/QSAR studies. 1. Comparison to other topological indices in QSPR studies. J. Chem. Inf. Comput. Sci. 1999, 39, 1037-1041.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1037-1041
-
-
Estrada, E.1
Rodriguez, L.2
-
35
-
-
0000738030
-
Edge-connectivity indices in QSPR/QSAR studies. 2. Accounting for long-range bond contributions
-
Estrada, E. Edge-connectivity indices in QSPR/QSAR studies. 2. Accounting for long-range bond contributions. J. Chem. Inf. Comput. Sci. 1999, 39, 1042-1048.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1042-1048
-
-
Estrada, E.1
-
36
-
-
84987070573
-
Systematic QSAR procedures with quantum chemical descriptors
-
Kikuchi, O. Systematic QSAR procedures with quantum chemical descriptors. Quant. Struct.-Act. Relat. 1987, 6, 179-184.
-
(1987)
Quant. Struct.-Act. Relat.
, vol.6
, pp. 179-184
-
-
Kikuchi, O.1
-
38
-
-
0842341771
-
AM1: A new general purpose quantum mechanical molecular model
-
Dewar, M. J. S.; Zoebish, E. G.; Healy, E. F.; Stewart, J. J. P. AM1: a new general purpose quantum mechanical molecular model. J. Am. Chem. Soc. 1985, 107, 3902-3909.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebish, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
39
-
-
0345363282
-
Theoretical and experimental study on the structure of 1-(5-X-fur-2-yl)-2-nitro-2-Y- ethylenes
-
Estrada, E.; Gomez, M.; Castañedo, N.; Perez, C. Theoretical and experimental study on the structure of 1-(5-X-fur-2-yl)-2-nitro-2-Y- ethylenes. J. Mol. Struc. (Theochem) 1999, 468, 193-200.
-
(1999)
J. Mol. Struc. (Theochem)
, vol.468
, pp. 193-200
-
-
Estrada, E.1
Gomez, M.2
Castañedo, N.3
Perez, C.4
-
40
-
-
0003845932
-
-
Indiana University, Bloomington, IN. Program
-
Stewart, J. J. P. MOPAC 6.0, Quantum Chemistry Program Exchange; Indiana University, Bloomington, IN. Program 455, 1990.
-
(1990)
MOPAC 6.0, Quantum Chemistry Program Exchange
, pp. 455
-
-
Stewart, J.J.P.1
-
41
-
-
0023895446
-
Kinetics of drug activities as influenced by their physicochemical properties: Antibacterial effects of alkylating 2-furylethylenes
-
Balaz, S.; Sturdik, E.; Rosenberg, M.; Augustin, J.; Skara, B. Kinetics of drug activities as influenced by their physicochemical properties: antibacterial effects of alkylating 2-furylethylenes. J. Theor. Biol. 1988, 131, 115-134.
-
(1988)
J. Theor. Biol.
, vol.131
, pp. 115-134
-
-
Balaz, S.1
Sturdik, E.2
Rosenberg, M.3
Augustin, J.4
Skara, B.5
-
42
-
-
0016424809
-
Antitumoral chemotherapy. X. Cytotoxic and antitumoral activity of β-nitrostyrenes and nitrovinyl derivatives
-
Dore, J. Ch.; Viel, C. Antitumoral chemotherapy. X. Cytotoxic and antitumoral activity of β-nitrostyrenes and nitrovinyl derivatives. Farmaco 1975, 30, 81-109.
-
(1975)
Farmaco
, vol.30
, pp. 81-109
-
-
Dore, J.Ch.1
Viel, C.2
-
43
-
-
0011955705
-
Reactions of 2-furylethylenes with thiols in vivo
-
Sturdik, E.; Drobnica, L.; Balaz, S. Reactions of 2-furylethylenes with thiols in vivo. Coll. Czch. Chem. Comm. 1985, 50, 470-480.
-
(1985)
Coll. Czch. Chem. Comm.
, vol.50
, pp. 470-480
-
-
Sturdik, E.1
Drobnica, L.2
Balaz, S.3
-
44
-
-
26744441165
-
-
Cuban patent 22446, 1994; European patent, application number 955000567; Canadian patent, application number 2,147,594; Japan patent, application number 222002: U.S. patent, application number 60008011
-
Castañedo, N.; Goizueta, R.; Perez, J.; Gonzalez, J.; Silveira, E. Cuesta, M.; Martinez, A.; Lugo, E.; Estrada, E.; Carta, A.; Navia, O.; Delgado, M. Cuban patent 22446, 1994; European patent, application number 955000567; Canadian patent, application number 2,147,594; Japan patent, application number 222002: U.S. patent, application number 60008011.
-
-
-
Castañedo, N.1
Goizueta, R.2
Perez, J.3
Gonzalez, J.4
Silveira, E.5
Cuesta, M.6
Martinez, A.7
Lugo, E.8
Estrada, E.9
Carta, A.10
Navia, O.11
Delgado, M.12
-
45
-
-
0033044283
-
In vitro evaluation of G-1: A novel antimicrobial compound
-
Blondeau, J. M.; Castañedo, N.; Gonzalez, O.; Medina, R.; Silveira, E. In vitro evaluation of G-1: A novel antimicrobial compound. Antimicrob. Agents Chemother. 1999, 11, 16663-1669.
-
(1999)
Antimicrob. Agents Chemother.
, vol.11
, pp. 16663-21669
-
-
Blondeau, J.M.1
Castañedo, N.2
Gonzalez, O.3
Medina, R.4
Silveira, E.5
-
47
-
-
0032420735
-
Structure-mutagenicity relationships in 2-furylethylene derivatives. A molecular orbital study of the role of nitro groups
-
Estrada, E. Structure-mutagenicity relationships in 2-furylethylene derivatives. A molecular orbital study of the role of nitro groups. Mutat. Res. 1998, 420, 67-75.
-
(1998)
Mutat. Res.
, vol.420
, pp. 67-75
-
-
Estrada, E.1
-
48
-
-
0022650034
-
Physical Factors contributions to hydtophobic constant pi
-
Yang, G.; Lien, E. J.; Guo, Z. Physical Factors contributions to hydtophobic constant pi. Quant. Struct.-Act. Relat. 1986, 5, 12-18.
-
(1986)
Quant. Struct.-Act. Relat.
, vol.5
, pp. 12-18
-
-
Yang, G.1
Lien, E.J.2
Guo, Z.3
-
49
-
-
0014540753
-
Superdelocalizability and charge density. A correlation with partition coefficients
-
Rogers, K. S.; Cammarata, A. Superdelocalizability and charge density. A correlation with partition coefficients. J. Med. Chem. 1969, 12, 692- 693.
-
(1969)
J. Med. Chem.
, vol.12
, pp. 692-693
-
-
Rogers, K.S.1
Cammarata, A.2
|