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1
-
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0002905234
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Structurally Diverse Quantitative Structure - Property Relationship Correlations of Technologically Relevant Physical Properties
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Katritzky, A. R.; Maran, U.; Lobanov, V. S.; Karelson, M. Structurally Diverse Quantitative Structure - Property Relationship Correlations of Technologically Relevant Physical Properties. J. Chem. Inf. Comput. Sci. 2000, 40, 1-18.
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J. Chem. Inf. Comput. Sci.
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Katritzky, A.R.1
Maran, U.2
Lobanov, V.S.3
Karelson, M.4
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2
-
-
45949126191
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Topological Indexes - Their Nature, Mutual Relatedness, and Applications
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(a) Basak, S. C.; Magnuson, V. R.; Niemi, G. J.; Regal, R. R. Topological Indexes - Their Nature, Mutual Relatedness, and Applications. Math Model. 1987, 8, 300-305.
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Math Model.
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Basak, S.C.1
Magnuson, V.R.2
Niemi, G.J.3
Regal, R.R.4
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3
-
-
0023981806
-
Determining Structural Similarity of Chemicals Using Graph-Theoretic Indexes
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(b) Basak S. C.; Niemi G. J.; Regal, R. R.; Veith, G. D. Determining Structural Similarity of Chemicals Using Graph-Theoretic Indexes. Discrete Appl. Math. 1988, 19 (1-3) 17-44.
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Discrete Appl. Math.
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Basak, S.C.1
Niemi, G.J.2
Regal, R.R.3
Veith, G.D.4
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4
-
-
0031799568
-
A Comparative Study of Molecular Similarity, Statistical, and Neural Methods for Predicting Toxic Modes of Action
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(a) Basak, S. C.; Grunwald, G. D.; Host, G. E.; Niemi, G. J.; Bradbury, S. P. A Comparative Study of Molecular Similarity, Statistical, and Neural Methods for Predicting Toxic Modes of Action. Environ. Toxicol. Chem. 1998, 17, 1056-1064.
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Environ. Toxicol. Chem.
, vol.17
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Basak, S.C.1
Grunwald, G.D.2
Host, G.E.3
Niemi, G.J.4
Bradbury, S.P.5
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5
-
-
0001302541
-
Molecular Similarity and Estimation of Molecular-Properties
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(b) Basak, S. C.; Grunwald, G. D. Molecular Similarity and Estimation of Molecular-Properties. J. Chem. Inf. Comput. Sci. 1995, 35, 366-372.
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J. Chem. Inf. Comput. Sci.
, vol.35
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Basak, S.C.1
Grunwald, G.D.2
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6
-
-
0000969438
-
Predicting Properties of Molecules Using Graph Invariants
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(c) Basak, S. C.; Niemi, G. J.; Veith, G. D. Predicting Properties of Molecules Using Graph Invariants. J. Math. Chem. 1991, 7, 243-272.
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J. Math. Chem.
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Basak, S.C.1
Niemi, G.J.2
Veith, G.D.3
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7
-
-
0011957967
-
Use of Topological Space and Property Space in Selecting Structural Analogs
-
in press
-
(d) Basak, S. C.; Grunwald, G. D. Use of Topological Space and Property Space in Selecting Structural Analogs. Math. Modell. Sci. Comput., in press.
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Math. Modell. Sci. Comput.
-
-
Basak, S.C.1
Grunwald, G.D.2
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8
-
-
0012047113
-
Development and Application of Molecular Similarity Methods Using Nonempirical Parameters
-
in press
-
(e) Basak, S. C.; Grunwald, G. D. Development and Application of Molecular Similarity Methods Using Nonempirical Parameters. Math. Modell. Sci. Comput., in press.
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Math. Modell. Sci. Comput.
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-
Basak, S.C.1
Grunwald, G.D.2
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9
-
-
0011931749
-
Quantitative Comparison of Five Molecular Structure Spaces in Selecting Analogs of Chemicals
-
in press
-
(f) Basak, S. C.; Grunwald, G. D. Quantitative Comparison of Five Molecular Structure Spaces in Selecting Analogs of Chemicals. Math. Modell. Sci. Comput., in press.
-
Math. Modell. Sci. Comput.
-
-
Basak, S.C.1
Grunwald, G.D.2
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10
-
-
0034181655
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Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Component Analysis Identified by a Genetic Algorithm
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(g) Xue, L.; Bajorath, J. Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Component Analysis Identified by a Genetic Algorithm. J. Chem. Inf. Sci. 2000, 40, 801-809.
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, vol.40
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Xue, L.1
Bajorath, J.2
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11
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0029439554
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Tolerance Space and Molecular Similarity
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(h) Basak, S. C.; Grunwald, G. D. Tolerance Space and Molecular Similarity. SAR QSAR Environ. Res. 1995, 3, 265-277.
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(1995)
SAR QSAR Environ. Res.
, vol.3
, pp. 265-277
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-
Basak, S.C.1
Grunwald, G.D.2
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12
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0001434240
-
Characterization of the Molecular Similarity of Chemicals Using Topological Invariants
-
JAI Press: Greenwich, CT
-
Basak, S. C.; Gute, B. D.; Grunwald, G. D. Characterization of the Molecular Similarity of Chemicals Using Topological Invariants. In Advances in Molecular Similarity; JAI Press: Greenwich, CT, 1996; Vol. 2, pp 171-185.
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Advances in Molecular Similarity
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Basak, S.C.1
Gute, B.D.2
Grunwald, G.D.3
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13
-
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0000888432
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Characterization of Isospectral Graphs Using Graph Invariants and Derived Orthogonal Parameters
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Balasubramanian, K.; Basak, S. C. Characterization of Isospectral Graphs Using Graph Invariants and Derived Orthogonal Parameters. J. Chem. Inf. Comput. Sci. 1998, 38, 367-373.
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(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 367-373
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-
Balasubramanian, K.1
Basak, S.C.2
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14
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0025071339
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Mode of Action and the Assessment of Chemical Hazards in the Presence of Limited Data: Use of Structure - Activity Relationships (SAR) under TSCA, Section 5
-
Auer, C. M.; Nabholz, J. V.; Baetcke, K. P. Mode of Action and the Assessment of Chemical Hazards in the Presence of Limited Data: Use of Structure - Activity Relationships (SAR) Under TSCA, Section 5. Environ. Health Perspect. 1990, 87, 183-197.
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Auer, C.M.1
Nabholz, J.V.2
Baetcke, K.P.3
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15
-
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0034228462
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Computational Methods for the Analysis of Chemical Sensor Array Data from Volatile Analytes
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(a) Jurs, P. C.; Bakken, G. A.; McClelland, H. E. Computational Methods for the Analysis of Chemical Sensor Array Data from Volatile Analytes. Chem. Rev. 2000, 100, 2649-2678.
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Chem. Rev.
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Jurs, P.C.1
Bakken, G.A.2
McClelland, H.E.3
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16
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0346958358
-
-
Part I. Manuscript in preparation
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(b) Katritzky, A. R.; Petrukhin, R.; Karelson, M.; Prakash, I.; Desai, N. Sweetness Correlations Using CODESSA. Part I. Manuscript in preparation.
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Sweetness Correlations Using CODESSA
-
-
Katritzky, A.R.1
Petrukhin, R.2
Karelson, M.3
Prakash, I.4
Desai, N.5
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17
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0000169123
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A Unified Treatment of Solvent Properties
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Katritzky, A. R.; Tamm, T.; Wang, Y.; Karelson, M. A Unified Treatment of Solvent Properties. J. Chem. Inf. Comput. Sci. 1999, 39, 692-698.
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, vol.39
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Katritzky, A.R.1
Tamm, T.2
Wang, Y.3
Karelson, M.4
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18
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0001728908
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Quantum-Chemical Descriptors in QSAR/QSPR Studies
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Karelson, M.; Lobanov, V. S.; Katritzky, A. R. Quantum-Chemical Descriptors in QSAR/QSPR Studies. Chem. Rev. 1996, 96, 1027-1043.
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Chem. Rev.
, vol.96
, pp. 1027-1043
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Karelson, M.1
Lobanov, V.S.2
Katritzky, A.R.3
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20
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0023202542
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Use of Molecular Complexity Indices in Predictive Pharmacology and Toxicology: A QSAR Approach
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(a) Basak, S. C. Use of Molecular Complexity Indices in Predictive Pharmacology and Toxicology: A QSAR Approach. Med. Sci. Res. 1987, 15, 605-609.
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0000247432
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A Characterization of Molecular Similarity Methods for a Property Prediction
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(b) Johnson, M.; Basak, S. C.; Maggiora, G. A Characterization of Molecular Similarity Methods for a Property Prediction. Math. Comput. Modell. 1988, 11, 630-634.
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Johnson, M.1
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0023751431
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Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins
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PLS Regression Methods
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0033217369
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Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen-Containing Substituents, Based on Molecular Descriptors Using an Artificial Neural Network
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Use of Statistical and Neural Net Methods in Predicting Toxicity of Chemicals: A Hierarchical QSAR Approach
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Gini, G. C., Katritzky, A. R., Eds.; AAAI 1999 Spring Symposium Series; AAAI Press: Menlo Park, CA
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0011495122
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Use of Mathematical Structural Invariants in Analyzing Combinatorial Libraries: A Case Study with Psoralen Derivatives
-
Sinha, D. K., Basak, S. C., Mohanty, R. K., Basumallick, I. N., Eds.; Visva Bharati University Press: in press
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Basak, S. C.; Mills, D.; Gute, B. D.; Balaban, A. T.; Basak K.; Grunwald, G. D. Use of Mathematical Structural Invariants in Analyzing Combinatorial Libraries: A Case Study with Psoralen Derivatives. In Aspects of Mathematical Chemistry; Sinha, D. K., Basak, S. C., Mohanty, R. K., Basumallick, I. N., Eds.; Visva Bharati University Press: in press.
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Aspects of Mathematical Chemistry
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30
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0348219133
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Duluth, MN, May 30-June 3
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Benfenati, E.; Lorenzini, P.; Grasso, P.; Gini, G. Classification Experiments for the Prediction of Pesticide Ecotoxicity. Second Indo-US Workshop on Mathematical Chemistry. Duluth, MN, May 30-June 3, 2000.
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Classification Experiments for the Prediction of Pesticide Ecotoxicity. Second Indo-US Workshop on Mathematical Chemistry
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Benfenati, E.1
Lorenzini, P.2
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31
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0001636459
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QSPR Treatment of Solvent Scales
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Katritzky, A. R.; Tamm, T.; Wang, Y.; Sild, S.; Karelson, M. QSPR Treatment of Solvent Scales. J. Chem. Inf. Comput. Sci. 1999, 39, 684-691.
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0000115399
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A QSPR Study of the Solubility of Gases and Vapors in Water
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Katritzky, A. R.; Mu, L.; Karelson, M. A QSPR Study of the Solubility of Gases and Vapors in Water. J. Chem. Inf. Comput. Sci. 1996, 36, 1162-1168.
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85068815122
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The Correlation of the Solubility of Gases and Vapors in Methanol and Ethanol with Their Molecular Structures
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Accepted for publication
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Katritzky, A. R.; Tatham, D. B.; Maran, U. The Correlation of the Solubility of Gases and Vapors in Methanol and Ethanol with Their Molecular Structures. J. Chem. Inf. Comput. Sci. Accepted for publication.
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0017742406
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Molecular Connectivity and Retention Indexes
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(a) Michotte, Y.; Massart, D. L., Molecular Connectivity and Retention Indexes. J. Pharm. Sci. 1977, 66, 1630-1632.
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List Operations on Chemical Graphs. 3. Development of Vertex and Edge Models for Fitting Retention Index Data
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Development and Use of Charged Partial Surface Area Structural Descriptors in Computer-Assisted Quantitative Structure - Property Relationship Studies
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0019783926
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Calculation of Linear Temperature Programmed Capillary Gas Chromatographic Retention Indices of Polycyclic Aromatic Compounds
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Whalen-Pedersen, E. K.; Jurs, P. C. Calculation of Linear Temperature Programmed Capillary Gas Chromatographic Retention Indices of Polycyclic Aromatic Compounds. Anal. Chem. 1981, 53, 2184-2187.
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Prediction of Gas Chromatographic Relative Retention Times of Stimulants and Narcotics
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Georgakopoulos, C. G.; Kiburis, J. C.; Jurs, P. C. Prediction of Gas Chromatographic Relative Retention Times of Stimulants and Narcotics. Anal. Chem. 1991, 63, 2021-2024.
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Georgakopoulos, C.G.1
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0026357675
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Prediction of Gas-Chromatographic Relative Retention Times of Anabolic Steroids
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Georgakopoulos, C.G.1
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44
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0020735704
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Prediction of Gas Chromatographic Retention Indexes with Topological, Physicochemical, and Quantum Chemical Parameters
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0000734338
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Prediction of Gas Chromatographic Retention Times and Response Factors Using a General Quantitative Structure - Property Relashionship Treatment
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(b) Katritzky, A. R.; Ignatchenko, E. S.; Barcock, R. A.; Lobanov, V. S.; Karelson, M. Prediction of Gas Chromatographic Retention Times and Response Factors Using a General Quantitative Structure - Property Relashionship Treatment. Anal. Chem. 1994, 66, 1799-1807.
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46
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0040888006
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A New Efficient Approach for Variable Selection Based on Multire gression: Prediction of Gas Chromatographic Retention Times and Response Factors
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(c) Lucic, B.; Trinajstic, N.; Sild, S.; Karelson, M.; Katritzky, A. R. A New Efficient Approach for Variable Selection Based on Multire gression: Prediction of Gas Chromatographic Retention Times and Response Factors. J. Chem. Inf. Comput. Sci. 1999, 39, 610-621.
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54249156726
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Using Theoretical Descriptors in Structure Activity Relationships: Retention Indices of Sulfur Vesicans and Related Compounds
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Donovan W. H.; Famini, G. R. Using Theoretical Descriptors in Structure Activity Relationships: Retention Indices of Sulfur Vesicans and Related Compounds. J. Chem. Soc., Perkin Trans. 2 1996, 83-89.
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48
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0033966361
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QSPR Correlation and Predictions of GC Retention Indexed for Methyl-Branched Hydrocarbons Produced by Insects
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Katritzky, A. R.; Chen, K.; Maran, U.; Carlson, D. A. QSPR Correlation and Predictions of GC Retention Indexed for Methyl-Branched Hydrocarbons Produced by Insects. Anal. Chem. 2000, 72, 101-109.
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Katritzky, A.R.1
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0011961559
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Taste Recognition Chemistry
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Shallenberger, R. S. Taste Recognition Chemistry. Pure Appl. Chem. 1997, 69, 659-666.
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0031953101
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Sensory Evaluation of Mixtures of Maltitol or Aspartame, Sucrose and an Orange Aroma
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(a) Nation, D. F.; Roozen, J. P.; De Graaf, C. Sensory Evaluation of Mixtures of Maltitol or Aspartame, Sucrose and an Orange Aroma. Chem. Senses 1998, 23, 59-66.
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