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Volumn 41, Issue 4, 2001, Pages 1022-1027

QSAR for Boiling Points of "Small" Sulfides. Are the "High-Quality Structure-Property-Activity Regressions" the Real High Quality QSAR Models?

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ARTICLE;

EID: 0035412809     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0001637     Document Type: Article
Times cited : (51)

References (60)
  • 2
    • 0003896535 scopus 로고
    • Mannhold, R., Krogsgaard-Larsen, R. Timmerman, H., Eds.; VCH: Weinheim, Germany
    • Kubinyi, H. QSAR: Hansen Analysis and Related Approaches; Mannhold, R., Krogsgaard-Larsen, R. Timmerman, H., Eds.; VCH: Weinheim, Germany, 1993.
    • (1993) QSAR: Hansen Analysis and Related Approaches
    • Kubinyi, H.1
  • 3
    • 0003558773 scopus 로고
    • QSAR: Rational Approaches to the Design of Bioactive Compounds
    • Silipo, C., Victoria, A., Eds.; Timmerman, H., Eds.; Elsevier
    • Silipo, C. QSAR: Rational Approaches to the Design of Bioactive Compounds; Silipo, C., Victoria, A., Eds.; Pharmacochemistry Library; Timmerman, H., Eds.; Elsevier: 1991; Vol. 16.
    • (1991) Pharmacochemistry Library , vol.16
    • Silipo, C.1
  • 4
    • 0001746237 scopus 로고    scopus 로고
    • General Methodology and Computer Program for the Exhaustive Restoring of Chemical Structures by Molecular Connectivity Indexes. Solution of the Inverse Problem in QSAR/QSPR
    • Gordeeva, E. V.; Molchanova, M. S.; Zefirov, N. S. General Methodology and Computer Program for the Exhaustive Restoring of Chemical Structures by Molecular Connectivity Indexes. Solution of the Inverse Problem in QSAR/QSPR. Tetrahedron Comput. Methodol. 1999, 3, 389-415.
    • (1999) Tetrahedron Comput. Methodol. , vol.3 , pp. 389-415
    • Gordeeva, E.V.1    Molchanova, M.S.2    Zefirov, N.S.3
  • 5
    • 0013490610 scopus 로고
    • 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. I.; Palyulin, V. 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.I.3    Palyulin, V.A.4    Zefirov, N.S.5
  • 6
    • 0007165176 scopus 로고
    • Problem of generation of structures with predetermined properties. Solution of inverse QSAR problem for Balaban's centric index (Russ.)
    • Zefirov, N. S.; Palyulin, V. A.; Radchenko, E. V. Problem of generation of structures with predetermined properties. Solution of inverse QSAR problem for Balaban's centric index (Russ.). Dokl. Akad. Nauk. 1993, 316, 921-924 (Chem. Abstr. 115, 48463).
    • (1993) Dokl. Akad. Nauk. , vol.316 , pp. 921-924
    • Zefirov, N.S.1    Palyulin, V.A.2    Radchenko, E.V.3
  • 7
    • 0346397707 scopus 로고    scopus 로고
    • Zefirov, N. S.; Palyulin, V. A.; Radchenko, E. V. Problem of generation of structures with predetermined properties. Solution of inverse QSAR problem for Balaban's centric index (Russ.). Dokl. Akad. Nauk. 1993, 316, 921-924 (Chem. Abstr. 115, 48463).
    • Chem. Abstr. , vol.115 , pp. 48463
  • 8
    • 0000561235 scopus 로고    scopus 로고
    • Inverse Problem in QSAR Studies for the Case of Equations, Containing any Topological Indices (Russ.)
    • Skvortsova, M. I.; Baskin, I. I.; Slovokhotova, O. I.; Palyulin, V. A.; Zefirov, N. S. Inverse Problem in QSAR Studies for the Case of Equations, Containing any Topological Indices (Russ.). Dokl. Akad. Nauk. 1996, 346, 497-500 (Chem. Abstr. 125, 166953).
    • (1996) Dokl. Akad. Nauk. , vol.346 , pp. 497-500
    • Skvortsova, M.I.1    Baskin, I.I.2    Slovokhotova, O.I.3    Palyulin, V.A.4    Zefirov, N.S.5
  • 9
    • 0000561235 scopus 로고    scopus 로고
    • Skvortsova, M. I.; Baskin, I. I.; Slovokhotova, O. I.; Palyulin, V. A.; Zefirov, N. S. Inverse Problem in QSAR Studies for the Case of Equations, Containing any Topological Indices (Russ.). Dokl. Akad. Nauk. 1996, 346, 497-500 (Chem. Abstr. 125, 166953).
    • Chem. Abstr. , vol.125 , pp. 166953
  • 10
    • 33644513275 scopus 로고    scopus 로고
    • Inverse Problem in QSAR Studies for the Case of Informational Topological Indices (Russ.)
    • Skvortsova, M. I.; Slovokhotova, O. I.; Baskin, I. I.; Palyulin, V. A.; Zefirov, N. S. Inverse Problem in QSAR Studies for the Case of Informational Topological Indices (Russ.). Dokl. Akad. Nauk. 1997, 357, 72-74 (Chem. Abstr. 128, 216988).
    • (1997) Dokl. Akad. Nauk. , vol.357 , pp. 72-74
    • Skvortsova, M.I.1    Slovokhotova, O.I.2    Baskin, I.I.3    Palyulin, V.A.4    Zefirov, N.S.5
  • 11
    • 33644513275 scopus 로고    scopus 로고
    • Skvortsova, M. I.; Slovokhotova, O. I.; Baskin, I. I.; Palyulin, V. A.; Zefirov, N. S. Inverse Problem in QSAR Studies for the Case of Informational Topological Indices (Russ.). Dokl. Akad. Nauk. 1997, 357, 72-74 (Chem. Abstr. 128, 216988).
    • Chem. Abstr. , vol.128 , pp. 216988
  • 12
    • 0000098839 scopus 로고    scopus 로고
    • Topological Index and Thermodynamical Properties. 5. How Can We Explain the Topological Dependency of Thermodynamic Properties of Alkanes with Topology of Graphs?
    • Hosoya, H.; Gotoh, M.; Murakami, M.; Ikeda, S. Topological Index and Thermodynamical Properties. 5. How Can We Explain the Topological Dependency of Thermodynamic Properties of Alkanes with Topology of Graphs? J. Chem. Inf. Comput. Sci. 1999, 39, 192-196.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 192-196
    • Hosoya, H.1    Gotoh, M.2    Murakami, M.3    Ikeda, S.4
  • 13
    • 0347658633 scopus 로고    scopus 로고
    • See, however, excellent discussion for QSAR of boiling points of structurally extended set of saturated hydrocarbons in ref 11
    • See, however, excellent discussion for QSAR of boiling points of structurally extended set of saturated hydrocarbons in ref 11.
  • 14
    • 0041037845 scopus 로고    scopus 로고
    • On Topological Indices, Boiling Points, and Cycloalkanes
    • Rücker, G.; Rücker, C. On Topological Indices, Boiling Points, and Cycloalkanes. J. Chem. Inf. Comput. Sci. 1999, 39, 788-802.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 788-802
    • Rücker, G.1    Rücker, C.2
  • 15
    • 0000933862 scopus 로고    scopus 로고
    • Construction of High-Quality Structure-Property-Activity Regression: The Boiling Points of Sulfides
    • Randié, M.; Basak, S. Construction of High-Quality Structure-Property-Activity Regression: 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
    • Randié, M.1    Basak, S.2
  • 16
    • 33751392531 scopus 로고
    • Correlation between Chemical Structure and Normal Boiling Points of Acyclic Ethers, Peroxides, Acetals, and Their Sulfur Analogues
    • Balaban, A. T.; Kier, L. B.; Joshi, N. Correlation between Chemical Structure and Normal Boiling Points of Acyclic Ethers, Peroxides, Acetals, and Their Sulfur Analogues. J. Chem. Inf. Comput. Sci. 1992, 32, 237-244.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 237-244
    • Balaban, A.T.1    Kier, L.B.2    Joshi, N.3
  • 17
    • 0347658631 scopus 로고    scopus 로고
    • note
    • 12 is incorrect, and we have used the structure of 1-ethylpropyl methyl sulfide (entry 75, Table 2, ref 13). However the calculated values for connectivity indices are correct.
  • 18
    • 0001462084 scopus 로고
    • Solvation Topological Index. Topological Description of Dispersion Interactions (Russ.)
    • Antipin, I. S.; Arslanov, N. A.; Palyulin, V. A.; Konovalov, A. I.; Zefirov, N. S. Solvation Topological Index. Topological Description of Dispersion Interactions (Russ.). Dokl. Akad. Nauk. SSSR 1991, 316, 925-927 (Chem. Abstr. 115, 91390).
    • (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
  • 19
    • 0346397709 scopus 로고    scopus 로고
    • Antipin, I. S.; Arslanov, N. A.; Palyulin, V. A.; Konovalov, A. I.; Zefirov, N. S. Solvation Topological Index. Topological Description of Dispersion Interactions (Russ.). Dokl. Akad. Nauk. SSSR 1991, 316, 925-927 (Chem. Abstr. 115, 91390).
    • Chem. Abstr. , vol.115 , pp. 91390
  • 20
    • 0011983418 scopus 로고
    • Prognosis of Enthalpy of Nonspecific Solvation of Organic Nonelectrolytes (Russ.)
    • Antipin, I. S.; Arslanov, N. A.; Palyulin, V. A.; Konovalov, A. I.; Zefirov, N. S. Prognosis of Enthalpy of Nonspecific Solvation of Organic Nonelectrolytes (Russ.). Dokl. Akad. Nauk. 1993, 331, 173-176(Chem. Abstr. 120, 133743).
    • (1993) Dokl. Akad. Nauk. , vol.331 , pp. 173-176
    • Antipin, I.S.1    Arslanov, N.A.2    Palyulin, V.A.3    Konovalov, A.I.4    Zefirov, N.S.5
  • 21
    • 0347027826 scopus 로고    scopus 로고
    • Antipin, I. S.; Arslanov, N. A.; Palyulin, V. A.; Konovalov, A. I.; Zefirov, N. S. Prognosis of Enthalpy of Nonspecific Solvation of Organic Nonelectrolytes (Russ.). Dokl. Akad. Nauk. 1993, 331, 173-176(Chem. Abstr. 120, 133743).
    • Chem. Abstr. , vol.120 , pp. 133743
  • 23
    • 0000455350 scopus 로고
    • Chemical Graphs. 48. Topological Index J for Heteroatom-Containing Molecules Taking into Account Periodicities of Element Properties
    • Balaban, A. T. Chemical Graphs. 48. Topological Index J for Heteroatom-Containing Molecules Taking into Account Periodicities of Element Properties. Math. Chem. (MATCH) 1986, 21, 115-122.
    • (1986) Math. Chem. (MATCH) , vol.21 , pp. 115-122
    • Balaban, A.T.1
  • 24
    • 0000580290 scopus 로고    scopus 로고
    • Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure - Retention Relationship Models for Alkylphenols in Gas-Liquid Chromalography
    • Ivanciuc, O.; Ivanciuc, T.; Cabrol-Bass, D.; Balaban, A. T. Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure - Retention Relationship Models for Alkylphenols in Gas-Liquid Chromalography. J. Chem. Inf. Comput, Sci. 2000, 40, 732-743.
    • (2000) J. Chem. Inf. Comput, Sci. , vol.40 , pp. 732-743
    • Ivanciuc, O.1    Ivanciuc, T.2    Cabrol-Bass, D.3    Balaban, A.T.4
  • 25
    • 0000355451 scopus 로고    scopus 로고
    • Design of Topological Indices. Part 10. Parameters Bused on Electronegativity and Covulent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules
    • Ivanciuc, O.; Ivanciuc, T.; Balaban, A. T. Design of Topological Indices. Part 10. Parameters Bused on Electronegativity and Covulent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules. J. Chem. Inf. Comput, Sci. 1998. 38, 395-401,
    • (1998) J. Chem. Inf. Comput, Sci. , vol.38 , pp. 395-401
    • Ivanciuc, O.1    Ivanciuc, T.2    Balaban, A.T.3
  • 26
    • 0347027825 scopus 로고    scopus 로고
    • 22-28 which calculates several hundreds of different descriptors
    • 22-28 which calculates several hundreds of different descriptors,
  • 27
    • 0001759554 scopus 로고
    • Studies of Correlations for Structure-thermal Stability Parameters of Nitro Compounds Based on the QSPR Approach
    • Pivina, T. S.; Sukhachev, D. V.; Maslova, L. K.; Shlyapochnikov, V. A.; Zefirov, N. S. Studies of Correlations for Structure-thermal Stability Parameters of Nitro Compounds Based on the QSPR Approach. Dokl. Akad. Nauk. 1993, 330, 468-472 (Chem. Abstr. 120, 54070).
    • (1993) Dokl. Akad. Nauk. , vol.330 , pp. 468-472
    • Pivina, T.S.1    Sukhachev, D.V.2    Maslova, L.K.3    Shlyapochnikov, V.A.4    Zefirov, N.S.5
  • 28
    • 0347658628 scopus 로고    scopus 로고
    • Pivina, T. S.; Sukhachev, D. V.; Maslova, L. K.; Shlyapochnikov, V. A.; Zefirov, N. S. Studies of Correlations for Structure-thermal Stability Parameters of Nitro Compounds Based on the QSPR Approach. Dokl. Akad. Nauk. 1993, 330, 468-472 (Chem. Abstr. 120, 54070).
    • Chem. Abstr. , vol.120 , pp. 54070
  • 30
    • 0347027819 scopus 로고    scopus 로고
    • Sukhachev, D. V.; Pivina, T. S.; Shlyapochnikov, V. A.; Petrov, E. A.; Palyulin, V. A.; Zefirov, N. S. Study of Quantitative Structureimpact Sensitivity Relations for Organic Polynitrocompounds. Dokl. Akad. Nauk. 1993, 328, 188-189 (Chem. Abstr. 118. 257697).
    • Chem. Abstr. , vol.118 , pp. 257697
  • 31
    • 0001781959 scopus 로고
    • QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. I. Gas State
    • Sukhachev, D. V.; Pivina, T. S.; Zhokhova, N. I.; Zefirov, N. S.; Zeman, S. QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. I. Gas State. Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) 1995, 1653-1656(Chem. Abstr. 124, 260218).
    • (1995) Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) , pp. 1653-1656
    • Sukhachev, D.V.1    Pivina, T.S.2    Zhokhova, N.I.3    Zefirov, N.S.4    Zeman, S.5
  • 32
    • 0347658627 scopus 로고    scopus 로고
    • Sukhachev, D. V.; Pivina, T. S.; Zhokhova, N. I.; Zefirov, N. S.; Zeman, S. QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. I. Gas State. Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) 1995, 1653-1656(Chem. Abstr. 124, 260218).
    • Chem. Abstr. , vol.124 , pp. 260218
  • 33
    • 0001781960 scopus 로고
    • QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 2. Liquid Stale
    • Sukhachev, D. V.; Pivina, T. S.; Zhokhova, N. I.; Zefirov, N. S.; Zeman, S. QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 2. Liquid Stale, Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) 1995, 1657-1660 (Chem. Abstr. 124, 260219).
    • (1995) Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) , pp. 1657-1660
    • Sukhachev, D.V.1    Pivina, T.S.2    Zhokhova, N.I.3    Zefirov, N.S.4    Zeman, S.5
  • 34
    • 0347027821 scopus 로고    scopus 로고
    • Sukhachev, D. V.; Pivina, T. S.; Zhokhova, N. I.; Zefirov, N. S.; Zeman, S. QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 2. Liquid Stale, Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) 1995, 1657-1660 (Chem. Abstr. 124, 260219).
    • Chem. Abstr. , vol.124 , pp. 260219
  • 35
    • 0001781961 scopus 로고
    • QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 3. Solid State. Izv
    • Sukhachev, D. V.; Pivina, T. S.; Zhokhova, N. I.; Zefirov, N. S.; Zeman, S. QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 3. Solid State. Izv. Akad, Nauk SSSR (Bull. Acad. Sci. USSR) 1995. 1661-1665 (Chem. Abstr. 124, 260220).
    • (1995) Akad, Nauk SSSR (Bull. Acad. Sci. USSR) , pp. 1661-1665
    • Sukhachev, D.V.1    Pivina, T.S.2    Zhokhova, N.I.3    Zefirov, N.S.4    Zeman, S.5
  • 36
    • 0347027818 scopus 로고    scopus 로고
    • Sukhachev, D. V.; Pivina, T. S.; Zhokhova, N. I.; Zefirov, N. S.; Zeman, S. QSPR Approach to Calculating the Rate Constants of Homolysis of Nitro Compounds in Different Aggregation States. 3. Solid State. Izv. Akad, Nauk SSSR (Bull. Acad. Sci. USSR) 1995. 1661-1665 (Chem. Abstr. 124, 260220).
    • Chem. Abstr. , vol.124 , pp. 260220
  • 37
    • 0000742204 scopus 로고
    • Topological Indexes Based on Weights of the Molecular Graph Vertexes for QSAR and QSPR Studies
    • Petelin, D. E.; Palyulin, V. A.; Zefirov, N. S. Topological Indexes Based on Weights of the Molecular Graph Vertexes for QSAR and QSPR Studies. Dokl. Akad. Nauk. 1992, 324, 1019-1022 (Chem. Abstr. 118, 38223).
    • (1992) Dokl. Akad. Nauk. , vol.324 , pp. 1019-1022
    • Petelin, D.E.1    Palyulin, V.A.2    Zefirov, N.S.3
  • 38
    • 0347027820 scopus 로고    scopus 로고
    • Petelin, D. E.; Palyulin, V. A.; Zefirov, N. S. Topological Indexes Based on Weights of the Molecular Graph Vertexes for QSAR and QSPR Studies. Dokl. Akad. Nauk. 1992, 324, 1019-1022 (Chem. Abstr. 118, 38223).
    • Chem. Abstr. , vol.118 , pp. 38223
  • 39
    • 0001618410 scopus 로고
    • Quantitative Relationship between the Structure of 2-Substituted 1,2,4- Triazine-3,5(2H,4H)-diones and their Anticoccidial Activity
    • Zefirov, N. S.; Petelin, D. E.; Palyulin, V. A.; McFarland, J. W. Quantitative Relationship between the Structure of 2-Substituted 1,2,4- Triazine-3,5(2H,4H)-diones and their Anticoccidial Activity. Dokl. Akad. Nauk. 1992, 327, 504-508 (Chem. Abstr. 118, 182798).
    • (1992) Dokl. Akad. Nauk. , vol.327 , pp. 504-508
    • Zefirov, N.S.1    Petelin, D.E.2    Palyulin, V.A.3    McFarland, J.W.4
  • 40
    • 0345766678 scopus 로고    scopus 로고
    • Zefirov, N. S.; Petelin, D. E.; Palyulin, V. A.; McFarland, J. W. Quantitative Relationship between the Structure of 2-Substituted 1,2,4- Triazine-3,5(2H,4H)-diones and their Anticoccidial Activity. Dokl. Akad. Nauk. 1992, 327, 504-508 (Chem. Abstr. 118, 182798).
    • Chem. Abstr. , vol.118 , pp. 182798
  • 41
    • 0001219776 scopus 로고
    • Topological Index. A Newly Proposed Quantity Characterizing the Topological Nature of Structural Isomers of Saturated Hydrocarbons
    • Hosoya, H. Topological Index. A Newly Proposed Quantity Characterizing the Topological Nature of Structural Isomers of Saturated Hydrocarbons. Bull. Chem. Soc. Jpn. 1971, 44, 2332-2339,
    • (1971) Bull. Chem. Soc. Jpn. , vol.44 , pp. 2332-2339
    • Hosoya, H.1
  • 42
    • 8544254107 scopus 로고
    • 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
  • 43
    • 84986468712 scopus 로고
    • Combinatorial Models and Algorithms in Chemistry. The Expanded Wiener Number - A Novel Topological Index
    • Tratch, S. S.; Stankevitch, M. I.; Zefirov, N. S. Combinatorial Models and Algorithms in Chemistry. The Expanded Wiener Number - a Novel Topological Index. J. Comput. Chem. 1990, 11, 899-908.
    • (1990) J. Comput. Chem. , vol.11 , pp. 899-908
    • Tratch, S.S.1    Stankevitch, M.I.2    Zefirov, N.S.3
  • 44
    • 8644280181 scopus 로고
    • 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
  • 45
    • 0346397706 scopus 로고    scopus 로고
    • note
    • 12 M. Randić (personal communication) clarified that Table 1 is based, in fact, on n = 19 but not on 21 compounds, because two compounds, l und 20, were eliminated as outliers.
  • 46
    • 0345766667 scopus 로고    scopus 로고
    • note
    • One has to be careful in recalculating the generalized flexible connectivity indices using Table 4. ref 12. because the formulas of the entries 4, 9, 14, 15, 19. and 21 contain misprints.
  • 48
    • 0002522622 scopus 로고    scopus 로고
    • Irredundant Generation of Isomeric Molecular Structures with some Known Fragments
    • Molchanova, M. S.; Zefirov, N. S. Irredundant Generation of Isomeric Molecular Structures with some Known Fragments. J. Chem. Inf. Comput. Sci. 1998, 38, 8-22.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 8-22
    • Molchanova, M.S.1    Zefirov, N.S.2
  • 49
    • 34250285678 scopus 로고
    • Gas-chromatografic Characteristic of Sulfur Containing Compounds. 3, n-Alkyl-iso-alkyl Sulfides (Russ.)
    • Golovnya, R. V., Garbuzov, V. G.; Misharina, T.A. Gas-chromatografic Characteristic of Sulfur Containing Compounds. 3, n-Alkyl-iso-alkyl Sulfides (Russ.). Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) 1978, 387-397.
    • (1978) Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) , pp. 387-397
    • Golovnya, R.V.1    Garbuzov, V.G.2    Misharina, T.A.3
  • 50
    • 0345766677 scopus 로고    scopus 로고
    • note
    • 12 also demonstrates a better correlation for nonlinear (quadratic) regression. Better correlation for logarithmic scale was even discussed in ref 39, and this point probably needs more careful investigation,
  • 51
    • 11744325593 scopus 로고    scopus 로고
    • Approach to Estimation and Prediction for Normal Boiling Point (NBP) of Alkanes Based on a Novel Molecular Distance-Edge (MDE) Vector. λ
    • Liu, S.; Cao, C.; Li, Z. Approach to Estimation and Prediction for Normal Boiling Point (NBP) of Alkanes Based on a Novel Molecular Distance-Edge (MDE) Vector. λ. J. Chem. Inf. Comput. Sci. 1998, 38, 387-394.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 387-394
    • Liu, S.1    Cao, C.2    Li, Z.3
  • 52
    • 0001874768 scopus 로고
    • Gas-chromatografic Characteristic of Sulfur Containing Compounds. 6. Diiso-Alifatic sulfides (Russ.)
    • Golovnya, R. V.; Misharina, T. A.; Gurbuiov, V. G. Gas-chromatografic Characteristic of Sulfur Containing Compounds. 6. Diiso-Alifatic sulfides (Russ.). Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) 1979, 1029-1032.
    • (1979) Izv. Akad. Nauk SSSR (Bull. Acad. Sci. USSR) , pp. 1029-1032
    • Golovnya, R.V.1    Misharina, T.A.2    Gurbuiov, V.G.3
  • 53
    • 0347658622 scopus 로고    scopus 로고
    • note
    • 12
  • 54
    • 0346397705 scopus 로고    scopus 로고
    • Clarification of a meaning of connectivity indices sec ref 43; index range see ref 44
    • Clarification of a meaning of connectivity indices sec ref 43; index range see ref 44,
  • 55
    • 0000120617 scopus 로고    scopus 로고
    • 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, 792- 795.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 792-795
    • Kier, L.B.1    Hall, L.H.2
  • 58
    • 0346397718 scopus 로고    scopus 로고
    • Stankevich, I. V.; Stankevich, M. I.; Zefirov, N. S.Topological indices in organic chemistry (Russ.). Usp. Khim. (Russ. Chem. Rev.) 1988. 57, 337-366 (Chem. Abstr. 125, 166953).
    • Chem. Abstr. , vol.125 , pp. 166953
  • 59
    • 0347027817 scopus 로고    scopus 로고
    • We mean a general case; the number of extra variables depends on a number of atom types
    • We mean a general case; the number of extra variables depends on a number of atom types.
  • 60
    • 0001022357 scopus 로고    scopus 로고
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.