-
2
-
-
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. 1987, 15, 605-609.
-
(1987)
Med. Sci. Res.
, vol.15
, pp. 605-609
-
-
Basak, S.C.1
-
3
-
-
0028391743
-
Application of graph theoretical parameters in quantifying molecular similarity and structure - Activity studies
-
Basak, S. C.; Bertelsen, S.; Grunwald, G. Application of Graph Theoretical Parameters in Quantifying Molecular Similarity and Structure - Activity Studies. J. Chem. Inf. Comput. Sci. 1994, 34, 270-276.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 270-276
-
-
Basak, S.C.1
Bertelsen, S.2
Grunwald, G.3
-
4
-
-
0028289556
-
Calculation of chromatographic parameters by molecular topology: Sulphamides
-
Antón Fos, G. M.; García March, F. J.; Pérez Giménez, F.; Salabert Salvador, M. T.; Cercós del Pozo, R. A. Calculation of Chromatographic parameters by molecular topology: sulphamides. J. Chromatogr. A 1994, 672, 203-211.
-
(1994)
J. Chromatogr. A
, vol.672
, pp. 203-211
-
-
Antón Fos, G.M.1
García March, F.J.2
Pérez Giménez, F.3
Salabert Salvador, M.T.4
Cercós Del Pozo, R.A.5
-
5
-
-
0028937335
-
Correlation of pharmacological properties of a group of beta blocker agents by molecular topology
-
García March, F.; Antón Fos, G. M.; Cercós del Pozo, R. A.; Pérez Giménez, F.; Salabert Salvador, M. T.; Jaen Oltra, J. Correlation of pharmacological properties of a group of beta blocker agents by molecular topology. J. Pharm. Pharmacol. 1995, 47, 232-236.
-
(1995)
J. Pharm. Pharmacol.
, vol.47
, pp. 232-236
-
-
García March, F.1
Antón Fos, G.M.2
Cercós Del Pozo, R.A.3
Pérez Giménez, F.4
Salabert Salvador, M.T.5
Jaen Oltra, J.6
-
6
-
-
0030047517
-
Prediction of the chromatographic properties of a group of natural phenolic derivates by molecular topology
-
García March, F. J.; Antón Fos, G. M.; Pérez Giménez, F.; Salabert Salvador, M. T.; Cercós del Pozo, R. A.; de Julian-Ortiz, J. V. Prediction of the chromatographic properties of a group of natural phenolic derivates by molecular topology. J. Chromatogr. A 1996, 719, 45-51.
-
(1996)
J. Chromatogr. A
, vol.719
, pp. 45-51
-
-
García March, F.J.1
Antón Fos, G.M.2
Pérez Giménez, F.3
Salabert Salvador, M.T.4
Cercós Del Pozo, R.A.5
De Julian-Ortiz, J.V.6
-
7
-
-
0029143831
-
Prediction of chromatographic parameters for some anilines by molecular connectivity
-
Pérez Giménez, F.; Antón Fos, G. M.; García March, F.; Salabert Salvador, M. T.; Cercós del Pozo, R. A.; Jaen Oltra, J. Prediction of chromatographic parameters for some anilines by molecular connectivity. Chromatographia 1995, 41 (3/4), 167-174.
-
(1995)
Chromatographia
, vol.41
, Issue.3-4
, pp. 167-174
-
-
Pérez Giménez, F.1
Antón Fos, G.M.2
García March, F.3
Salabert Salvador, M.T.4
Cercós Del Pozo, R.A.5
Jaen Oltra, J.6
-
8
-
-
0029609560
-
Calculation of chromatographic properties of barbiturates by molecular topology
-
Salabert Salvador, M. T.; García March, F. J.; Pérez Giménez, F.; Antón Fos, G. M.; Cercós del Pozo, R. A.; Jaen Oltra, J. Calculation of chromatographic properties of barbiturates by molecular topology. Chromatographia 1995, 41 (11/12), 702-706.
-
(1995)
Chromatographia
, vol.41
, Issue.11-12
, pp. 702-706
-
-
Salabert Salvador, M.T.1
García March, F.J.2
Pérez Giménez, F.3
Antón Fos, G.M.4
Cercós Del Pozo, R.A.5
Jaen Oltra, J.6
-
9
-
-
0030039523
-
Correlation of pharmacological properties of a group of hypolipaemic drugs by molecular topology
-
Cercós del Pozo, R. A.; Pérez Giménez, F.; Gálvez Alvarez, J.; Salabert Salvador, M. T.; García March, F. J.; Antón Fos, G. M. Correlation of pharmacological properties of a group of hypolipaemic drugs by molecular topology. J. Pharm. Pharmacol. 1996, 48, 241-245.
-
(1996)
J. Pharm. Pharmacol.
, vol.48
, pp. 241-245
-
-
Cercós Del Pozo, R.A.1
Pérez Giménez, F.2
Gálvez Alvarez, J.3
Salabert Salvador, M.T.4
García March, F.J.5
Antón Fos, G.M.6
-
10
-
-
0000709265
-
Topological indexes in organic chemistry usp
-
Stankevich, M. I.; Stankevich, I. V.; Zefirov, N. S. Topological Indexes in Organic Chemistry Usp. Khimii 1988, 57, 337-366.
-
(1988)
Khimii
, vol.57
, pp. 337-366
-
-
Stankevich, M.I.1
Stankevich, I.V.2
Zefirov, N.S.3
-
11
-
-
0000059848
-
Should we have designs on topological indexes?
-
Rouvray, D. H. Should We Have Designs on Topological Indexes? Stud. Phys. Theoret. Chem. 1983, 28 (Chem. Appl. Topol. Graph Theory), 159-177.
-
(1983)
Stud. Phys. Theoret. Chem.
, vol.28
-
-
Rouvray, D.H.1
-
12
-
-
0342794323
-
-
Rouvray, D. H. Should We Have Designs on Topological Indexes? Stud. Phys. Theoret. Chem. 1983, 28 (Chem. Appl. Topol. Graph Theory), 159-177.
-
Chem. Appl. Topol. Graph Theory
, pp. 159-177
-
-
-
13
-
-
1542592573
-
Chemical graphs. XXXIV. Five new topological indices for the branching of tree-like graphs
-
Balaban, A. Chemical Graphs. XXXIV. Five New Topological Indices for the Branching of Tree-like Graphs. Theoret. Chim. Acta 1979, 53, 355-375.
-
(1979)
Theoret. Chim. Acta
, vol.53
, pp. 355-375
-
-
Balaban, A.1
-
14
-
-
5344262585
-
Molecular structure -property relationships
-
Seyhold, P. G.; May, M.; Bagal, U. A. Molecular Structure -Property Relationships. J. Chem. Educ. 1987, 64, 575-581.
-
(1987)
J. Chem. Educ.
, vol.64
, pp. 575-581
-
-
Seyhold, P.G.1
May, M.2
Bagal, U.A.3
-
15
-
-
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. 1994, 34, 1118-1121.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 1118-1121
-
-
Balaban, A.T.1
Basak, S.C.2
Colburn, T.3
Grunwald, G.D.4
-
16
-
-
0000522664
-
Computational neural networks as an alternative to the linear regression analysis in the studies of quantitative "structure - Property" relationships for the case of physico-chemical properties of hydrocarbons
-
(15; Baskin, I. I.; Palyulin, V. A.; Zefirov, N. S. Computational Neural Networks as an Alternative to the Linear Regression Analysis in the Studies of Quantitative "Structure - Property" Relationships for the Case of Physico-Chemical Properties of Hydrocarbons. Dokl. Akad. Nauk 1993, 332, 713-716.
-
(1993)
Dokl. Akad. Nauk
, vol.332
, pp. 713-716
-
-
Baskin, I.I.1
Palyulin, V.A.2
Zefirov, N.S.3
-
17
-
-
0013367162
-
Quantitative structure - Activity relationship studies using artificial neural networks
-
Ghoshal, N.; Mukhopadhayay, S. N.; Ghoshal, T. K.; Achari, B. Quantitative Structure - Activity Relationship Studies Using Artificial Neural Networks. Indian J. Chem., Sect. B 1993, 32B, 1045-1050.
-
(1993)
Indian J. Chem., Sect. B
, vol.32 B
, pp. 1045-1050
-
-
Ghoshal, N.1
Mukhopadhayay, S.N.2
Ghoshal, T.K.3
Achari, B.4
-
18
-
-
0000765607
-
Quantitative structure - Chromatography relationships: Prediction of TLC behavior using theoretically derived molecular properties
-
Glen, R. C.; Rose, V. S.; Lindon, J. C.; Ruane, R. J.; Wilson, I. D.; Nicholson, J. K. Quantitative Structure - Chromatography Relationships: Prediction of TLC Behavior Using Theoretically Derived Molecular Properties. J. Planar Chromatogr.-Mod. TLC 1991, 432-438.
-
(1991)
J. Planar Chromatogr.-Mod. TLC
, pp. 432-438
-
-
Glen, R.C.1
Rose, V.S.2
Lindon, J.C.3
Ruane, R.J.4
Wilson, I.D.5
Nicholson, J.K.6
-
20
-
-
33751391372
-
Computational neural networks as model-free mapping devices
-
Maggiora, G. M.; Elrod, D. W.; Trenary, R. G. Computational Neural Networks as Model-Free Mapping Devices. J. Chem. Inf. Comput. Sci. 1992, 32, 732-741.
-
(1992)
J. Chem. Inf. Comput. Sci.
, vol.32
, pp. 732-741
-
-
Maggiora, G.M.1
Elrod, D.W.2
Trenary, R.G.3
-
21
-
-
0001219776
-
Topological index. A proposed quantity characterizing the nature of structural isomers of saturated hydrocarbons
-
Hosoya, H. Topological Index. A Proposed Quantity Characterizing the Nature of Structural Isomers of Saturated Hydrocarbons. Bull. Chem. Soc. Jpn. 1971, 44, 2332.
-
(1971)
Bull. Chem. Soc. Jpn.
, vol.44
, pp. 2332
-
-
Hosoya, H.1
-
22
-
-
8644280181
-
On characterization of molecular branching
-
Randic', M. On Characterization of Molecular Branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 6609-6615
-
-
Randic', M.1
-
23
-
-
0000756775
-
Simulated annealing construction of molecular graphs with required properties
-
Kvasniclka, V.; Pospi'chal, J. Simulated Annealing Construction of Molecular Graphs with Required Properties. J. Chem. Inf. Comput. Sci. 1996, 36, 516-526.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 516-526
-
-
Kvasniclka, V.1
Pospi'chal, J.2
-
24
-
-
0013490610
-
Inverse problem in QSAR/qspr studies for the case of topological indices characterizing molecular shape (kier indices)
-
Skvortsova, M. I.; Baskin, I. I.; Slovokhotova, O. L.; Palyulin, P. A. Zefirov, N. S. Inverse Problem in QSAR/QSPR Studies for the Case of Topological Indices Characterizing Molecular Shape (Kier Indices). J. Chem. Inf. Comput. Sci. 1993, 33, 630-634.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 630-634
-
-
Skvortsova, M.I.1
Baskin, I.I.2
Slovokhotova, O.L.3
Palyulin, P.A.4
Zefirov, N.S.5
-
25
-
-
0027769667
-
The generation of molecular structures from a graph-based QSAR equation
-
Kier, L. B.; Hall, L. H. The generation of molecular structures from a graph-based QSAR equation. Quant. Struct.-Act. Relat. 1993, 12, 383-388.
-
(1993)
Quant. Struct.-Act. Relat.
, vol.12
, pp. 383-388
-
-
Kier, L.B.1
Hall, L.H.2
-
26
-
-
0028396152
-
Distance/distance matrices
-
Randic', M.; Kleiner, A. F.; DeAlba, L. M. Distance/Distance Matrices. J. Chem. Inf. Comput. Sci. 1994, 34, 277-286.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 277-286
-
-
Randic', M.1
Kleiner, A.F.2
DeAlba, L.M.3
-
27
-
-
0000526832
-
Applications of neural networks in chemistry. 1. Prediction of electrophilic aromatic substitution reactions
-
Elrod, D.; Maggiora, G. M.; Trenary, R. G. Applications of Neural Networks in Chemistry. 1. Prediction of Electrophilic Aromatic Substitution Reactions. J. Chem. Inf. Comput. Sci. 1990, 30, 477-484.
-
(1990)
J. Chem. Inf. Comput. Sci.
, vol.30
, pp. 477-484
-
-
Elrod, D.1
Maggiora, G.M.2
Trenary, R.G.3
-
28
-
-
0025732436
-
Neural networks: A new method for solving chemical problems or just a passing phase?
-
Zupan, J.; Gasteiger, J. Neural Networks: A New Method for Solving Chemical Problems or Just a Passing Phase? Anal. Chim. Acta 1991, 248, 1-30.
-
(1991)
Anal. Chim. Acta
, vol.248
, pp. 1-30
-
-
Zupan, J.1
Gasteiger, J.2
-
29
-
-
0022360583
-
In vitro activity of CI-934, a Quinolone Carboxylic acid active against gram-positive and -negative bacteria
-
Cohen, M. A.; Griffin, T. J.; Bien, P. A.; Heifetz, C. L.; Domagalla, J. M. In Vitro Activity of CI-934, a Quinolone Carboxylic Acid Active Against Gram-Positive and -Negative Bacteria. J. Med. Chem. 1985, 28, 766-772.
-
(1985)
J. Med. Chem.
, vol.28
, pp. 766-772
-
-
Cohen, M.A.1
Griffin, T.J.2
Bien, P.A.3
Heifetz, C.L.4
Domagalla, J.M.5
-
30
-
-
0022633174
-
New structure - Activity relationships of the Quinilone antibacterials using the target enzyme
-
Domagala, J. M.; Hanna, L. D.; Heifetz, C. L.; Hutt, M. P.; Mich, T. F.; Sanchez, J. P.; Solomon, M. New Structure - Activity Relationships of the Quinilone Antibacterials Using the Target Enzyme. J. Med. Chem. 1986, 29, 394-404.
-
(1986)
J. Med. Chem.
, vol.29
, pp. 394-404
-
-
Domagala, J.M.1
Hanna, L.D.2
Heifetz, C.L.3
Hutt, M.P.4
Mich, T.F.5
Sanchez, J.P.6
Solomon, M.7
-
31
-
-
0030093145
-
The neural network as a tool for multispectral interpretation
-
Munk, M. E.; Madison, M. S.; Robb, E. W. The Neural Network as a Tool for Multispectral Interpretation. J. Chem. Inf. Comput. Sci. 1996, 36, 231-238.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 231-238
-
-
Munk, M.E.1
Madison, M.S.2
Robb, E.W.3
-
32
-
-
0030240695
-
Neural network approach to the prediction of the toxicity of Benzothiazolium salts from molecular structure
-
Hatrík, S.; Zahradník, P. Neural Network approach to the Prediction of the Toxicity of Benzothiazolium Salts from Molecular Structure. J. Chem. Inf. Comput. Sci. 1996, 36, 992-995.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 992-995
-
-
Hatrík, S.1
Zahradník, P.2
-
33
-
-
0001022357
-
A neural device for searching direct correlations between structures and properties of chemical compounds
-
Baskin, I. I.; Palyulin, V. A.; Zefirov, N. S. A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds. J. Chem. Inf. Comput. Sci. 1997, 37, 715-721.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 715-721
-
-
Baskin, I.I.1
Palyulin, V.A.2
Zefirov, N.S.3
-
34
-
-
0027462143
-
Quinilone antibacterials containing the new 7-[3-(1-Aminoethyl)-1-pyrrolidmyl] side chain: The effects of the 1-Aminoethyl Moiety and its stereochemical configurations on potency and in vivo efficacy
-
Domagala, J. M.; Hagen, S. E.; Joannides, T.; Kiely, J. S.; Laborde, E.; Schroeder, M. C.; Sesnie, J. A.; Shapiro, M. A.; Suto, M. J.; Vanderroest, S. Quinilone Antibacterials Containing the New 7-[3-(1-Aminoethyl)-1-pyrrolidmyl] Side Chain: The Effects of the 1-Aminoethyl Moiety and Its Stereochemical Configurations on Potency and in Vivo Efficacy. J. Med. Chem. 1993, 36, 871-882.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 871-882
-
-
Domagala, J.M.1
Hagen, S.E.2
Joannides, T.3
Kiely, J.S.4
Laborde, E.5
Schroeder, M.C.6
Sesnie, J.A.7
Shapiro, M.A.8
Suto, M.J.9
Vanderroest, S.10
-
35
-
-
0028805042
-
The synthesis, structure - Activity, and structure-side effect relationships of a series of 8-Alkoxy- and 5-Amino-8-alkoxyquinolone antibacterial agents
-
Sanchez, J. P.; Gogliotti, R. D.; Domagala, J. M.; Gracheck, S. J.; Huband, M. D.; Sesnie, J. A.; Cohen, M. A.; Shapiro, M. A. The Synthesis, Structure - Activity, and Structure-Side Effect Relationships of a Series of 8-Alkoxy- and 5-Amino-8-alkoxyquinolone Antibacterial Agents. J. Med. Chem. 1995, 38, 4478-4487.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 4478-4487
-
-
Sanchez, J.P.1
Gogliotti, R.D.2
Domagala, J.M.3
Gracheck, S.J.4
Huband, M.D.5
Sesnie, J.A.6
Cohen, M.A.7
Shapiro, M.A.8
-
36
-
-
0030041117
-
Structure - Activity relationships of the Quinilone antibacterials against mycobacteria: Effect of structural changes at N-1 and C-7
-
Renau, T. E.; Sanchez, J. P.; Gage, J. W.; Dever, J. A.; Shapiro, M. A.; Gracheck, S. J.; Domagala, J. M. Structure - Activity Relationships of the Quinilone Antibacterials against Mycobacteria: Effect of Structural Changes at N-1 and C-7. J. Med. Chem. 1996, 39, 729-735.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 729-735
-
-
Renau, T.E.1
Sanchez, J.P.2
Gage, J.W.3
Dever, J.A.4
Shapiro, M.A.5
Gracheck, S.J.6
Domagala, J.M.7
|