Publications in Molecular Structure Representation for QSAR

 

Books

     
  1. L. B. Kier and L. H. Hall, Molecular Structure Description: The Electrotopological State, Academic Press (1999).

    2.  
  2. L. B. Kier and L. H. Hall, Molecular Connectivity in Structure-Activity Analysis, Research Studies Press, John Wiley and Sons, Chichester, UK (1986).

    3.  
  3. L. B. Kier and L. H. Hall, Molecular Connectivity in Chemistry and Drug Research, Academic Press (1976).

    4.  
  4. J. Bicerano, Prediction of Polymer Properties, Marcel Dekker (1996).
 

Book Chapters and Reviews

  1. L. H. Hall, "Computational Aspects of Molecular Connectivity and its Role in Structure-Property Modeling" in Computational Chemical Graph Theory, Chap. 8, pp 202-233, D. H. Rouvray, ed., Nova Press, New York (1990).

    2.  

  2. L. B. Kier, "Indexes of Molecular Shape from Chemical Graphs," in Computational Chemical Graph Theory, Chap. 6, pp 152-174, D. H. Rouvray, ed., Nova Press, New York (1990).

    3.  

  3. L. H. Hall and L. B. Kier, "The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Relations," in Reviews of Computational Chemistry, Chap. 9, pp 367-422, eds. Donald Boyd and Ken Lipkowitz, VCH Publishers, Inc. (1991).

    4.  

  4. L. H. Hall and L. B. Kier, "Enumeration, Topological Indexes and Molecular Properties in Alkanes," in Alkanes and Cycloalkanes, volume 22 in the series Chemistry of the Functional Groups, Chap. 5, pp 186-213, eds. Saul Patei and Zvi Rappoport, John Wiley, Chichester, Eng. (1992).

    5.  

  5. L. B. Kier and L. H. Hall, "An Atom-Centered Index for Drug QSAR Models," in Advances in Drug Research, Vol. 22, pp 1-38, B. Testa, ed., Academic Press (1992).

    6.  

  6. L. H. Hall, "Total Response Surface Optimization," in Chemometric Methods in Molecular Design, ed. H. van der Waterbeemd, VCH Publishers, Weinheim, Germany (1995).

    7.  

  7. L. Pogliani, "The Molecular Connectivity Method: A Powerful Tool in the Study of Biologically Relevant Molecules," in Current Topics in Peptide and Protein Research, 1, 119-134 (1994).

    8.  

  8. L.H. Hall and L.B. Kier, "Molecular Connectivity Chi Indices for Database Analysis and Structure-Property Modeling," in Topological Indices and Related Descriptors in QSAR and QSPR, James Devillers and Alexandru T. Balaban, Eds., Gordon and Breach, Reading, UK, (in press, 1999).

    9.  

  9. L.B. Kier and L.H. Hall, "The Kappa Indices for Modeling Molecular Shape and Flexibility," in Topological Indices and Related Descriptors in QSAR and QSPR, James Devillers and Alexandru T. Balaban, Eds., Gordon and Breach, Reading, UK, (in press, 1999).

    10.  

  10. L.B. Kier and L.H. Hall, "The Electrotopological State: Structure Modeling for QSAR and Database Analysis," in Topological Indices and Related Descriptors in QSAR and QSPR, James Devillers and Alexandru T. Balaban, Eds., Gordon and Breach, Reading, UK, (in press, 1999).
 

Journal Articles

Biological Activity

     
  1. L. H. Hall, Brian Mohney and L. B. Kier, "The Electrotopological State: Structure Information at the Atomic Level for Molecular Graphs," in J. Chem. Inf. Comput. Sci., 31, 76-82 (1991).

    2.  

  2. L. H. Hall , Brian Mohney and L. B. Kier, "The Electrotopological State: An Atom Index for QSAR," in Quant. Struct.-Act. Relat., 10, 43-51 (1991).

    3.  

  3. L. B. Kier and L. H. Hall, "An Index of Atom Electrotopological State," in QSAR in Design of Bioactive Compounds, A Telesymposium, ed. A. Biaggi, J. R. Prous Publishers (1992).

    4.  

  4. L. Pogliani, "Molecular Connectivity Model for Determination of Isoelectric Point of Amino Acids," In J. Pharm. Sci., 81, 334-336 (1992).

    5.  

  5. L. H. Hall and L. B. Kier, "Binding of Salicylamides: QSAR Analysis with Electrotopological State Indexes," in Med. Chem. Res., 2, 497-502 (1992).

    6.  

  6. L. Pogliani, "Molecular Connectivity: Treatment of the Electronic Structure of Amino Acids," in J. Pharm. Sci., 81, 967-969 (1992).

    7.  

  7. L. H. Hall, B. K. Mohney and L. B. Kier, "Comparison of Electrotopological State Indexes with Molecular Orbital Parameters: Inhibition of MAO by Hydrazides," in Quant. Struct.-Act. Relat., 12, 44-48 (1993).

    8.  

  8. L. Pogliani, "Molecular Connectivity Model for Determination of Physicochemical Properties of   -amino acids," in J. Phys. Chem., 97, 6731-6737 (1993).

    9.  

  9. P. Dang and A. K. Madan, "Structure-Activity Study on Anticonvulsant (Thio) Hydantoins Using Molecular Connectivity Indices," in J. Chem. Inf. Comput. Sci., 34, 1162-1166, (1994).

    10.  

  10. J. Luco, M. Sosa, J. Cesco, C. Tonn and G. Giodano, "Molecular Connectivity and Hydrophobicity in the Study of Antifeedant Activity of Clerodane Diterpenoids," in Pestic. Sci., 41, 1-6 (1994).

    11.  

  11. J. Galvez, R. Garcia-Domenech, J. V. de Julian-Ortiz and R. Soler, "Topological Approach to Analgesia," in J. Chem. Inf. Comput. Sci., 34, 1198-1203, (1994).

    12.  

  12. L. B. Kier and L. H. Hall, "The Generation of Molecular Structures for a Graph-Based Equation," in Quant. Struct.-Act. Relat., 12, 383-388 (1994).

    13.  

  13. L. H. Hall and David Stewart, "Response Surface Analysis of Bioconcentration by Chlorinated Organics Using Molecular Connectivity," in SAR and QSAR Environ. Res., 2, 181-191 (1994).

    14.  

  14. L. Pogliani, "Molecular Modeling by Linear Combination of Connectivity Indices," in J. Phys. Chem., 99, 925-937 (1995).

    15.  

  15. D. Amic, D. Davidovic-Amic, A. Juric, B. Luric and N. Trinajstic, "Structure-Activity Correlation of Flavone Derivatives for Inhibition of cAMP Phosphodiesterase," in J. Chem. Inf. Comput. Sci., 35, 1034-1038, (1995).

    16.  

  16. A. Goel and A. K. Madan, "Structure-Activity Study on Antiulcer Agents Using Wiener Æs Topological Index and Molecular Connectivity Index," in J. Chem. Inf. Comput. Sci., 35, 504-509, (1995).

    17.  

  17. A. Goel and A. K. Madan, "Structure-Activity Study on Antiinflammatory Pyrazole Carboxylic Acid Hydrazide Analogs Using Molecular Connectivity Indices," in J. Chem. Inf. Comput. Sci., 35, 510-514, (1995).

    18.  

  18. J. Galvez, R. Garcia-Domenech, J. V. de Julian-Ortiz and R. Soler, "Topological Approach to Drug Design," in J. Chem. Inf. Comput. Sci., 35, 272-284, (1995).

    19.  

  19. R. Garcia-Domenech, F. J. Garcia-March, R. M. Soler, J. Galvez, G. M. Anton-Fos and J. V. Julian-Ortiz, "New Analgesics Designed by Molecular Topology," in Quant. Struct.-Act. Relat., 15, 201-207 (1996).

    20.  

  20. L. Pogliani, "Modeling with Special Descriptors Derived from a Medium-Sized Set of Connectivity Indices," in J. Phys. Chem., 100, 18065-18077 (1996).

    21.  

  21. L. Pogliani, "Modeling Purines and Pyrimidines with the Linear Combination of Connectivity-Molecular Connectivity LCCI-MCI Æ Method," in J. Chem. Inf. Comput. Sci., 36, 1082-1091 (1996).

    22.  

  22. J. Galvez, M. J. Gomez-Icehon, R. Garcia-Domenech and J. V. Castell, "New Cytostatic Agents Obtained by Molecular Topology," in Bioorg. Med. Chem. Lett., 6, 2301-2306 (1996).

    23.  

  23. G. E. Kellogg, L. B. Kier, P. Gaillard and L. H. Hall, "The E-State Fields. Application to 3D QSAR," in J. Comp. Aid. Molec. Des., 10, 513-520 (1996).

    24.  

  24. M. Soskic|, D.Plavsic| and N. Trinajstic, "2-Difluoromethylthio-4,6-bis(monoalkylamino)-1,3,5-triazines as Inhibitors of Hill Reaction: A QSAR Study with Orthogonalized Descriptors," in J. Chem. Inf. Comput. Sci., 36, 146-150 (1996).

    25.  

  25. D. Amic, D. Davidovic-Amic, D. Beslo, B. Lucic and N. Trinajstic, "The Use of the Ordered Orthogonalized Multivariate Linear Regression in a Structure-Activity Study of Coumarin and Flavonoid Derivatives as Inhibitors of Aldose Reductase," in J. Chem. Inf. Comput. Sci., 37, 581-586 (1997).

    26.  

  26. B. Testa, "Drugs as Chemical Messages: Molecular Structure, Biological Context, and Structure-Activity Relationships," in Med. Chem. Res., 7, 340-365 (1997).

    27.  

  27. L. Pogliani, "Modeling Biochemicals with Leading Molecular Connectivity Terms, Med. Chem. Res., 7, 380-393 (1997).

    28.  

  28. G. Kellogg, "Finding Optimum Field Models for 3D-QSAR," in Med. Chem. Res., 7, 417-427 (1997).

    29.  

  29. J. Luco and F. Ferretti, "QSAR Based on Multiple Linear Regression and PLS Methodsfor the Anti-HIV Activity of a Large Group of HEPT Derivatives," in J. Chem. Inf. Comput. Sci., 37, 392-401 (1997).

    30.  

  30. R. Garcia-Domenech and J.V. de Julian-Ortiz, "Antimicrobial Activity Characterization in a Heterogeneous Group of Compounds," in J. Chem. Inf. Comput. Sci., 38, 445-449 (1998).

    31.  

  31. C. de Gregorio, L.B. Kier and L.H. Hall, "QSAR Modeling with the Electrotopological State Indices: Corticosteroids," in J. Comp. Aid. Molec. Des., 12, 557-561 (1998).

    32.  

  32. J. D. Gough and L.H. Hall, "Modeling Antileukemic Activity of Carboquinones with Electrotopological State and Chi Indices," J. Chem. Inf. Comput. Sci., (in press, 1999).

    33.  

  33. D.T. Stanton, "Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies," in J. Chem. Inf. Comput. Sci., 39, 11-20 (1999).

    34.  

  34. H. Gao, C. Williams, P. Labute and J. Bajorath, "Binary Quantitative Structure-Activity Relationships (QSAR) Analysis of Estrogen Receptor Ligands," in J. Chem. Inf. Comput. Sci., 39, 164-168 (1999).

    35.  

  35. H. H. Maw and L. H. Hall, "E-State Modeling of Corticosteroids Binding Affinity Validation of Model for Small Data Set," in J. Chem. Inf. Comput. Sci., 41, 1248-54 (2001).

    36.  

  36. H. H. Maw and L. H. Hall, "E-State Modeling of HIV-1 Protease Inhibitor Binding Independent of 3D Information," in J. Chem. Inf. Comput. Sci., 42, 290-98 (2002).

    37.  

  37. K. Rose, L. H. Hall and L. B. Kier, "Modeling Blood-Brain Barrier Partitioning Using the Electrotopological State," in J. Chem. Inf. Comput. Sci., 42, 651-56 (2002).
 

Database Considerations

     
  1. L. H. Hall, L. B. Kier and B. B. Brown, "Molecular Similarity Based on Novel Atom Type Electrotopological State Indices," in J. Chem. Inf. Comput. Sci., 35, 1074-1080, (1995).

    2.  

  2. D. J. Cummins, C. W. Andrews, J. A. Bentley and M. Cory, "Molecular Diversity and Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds," in J. Chem. Inf. Comput. Sci. , 36, 750-763 (1996).

    3.  

  3. C. Cheng, G. Maggiora, M. Lajiness and M. Johnson, "Four Association Constants for Relating Molecular Similarity Measures, J. Chem. Inf. Comput. Sci., 36, 909-915 (1996).

    4.  

  4. R. A. Lewis, J. S. Mason and I. M. McLay, "Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Dervied (DPD) Approach," in J. Chem. Inf. Comput. Sci., 37, 599-614 (1997).

    5.  

  5. L. B. Kier, "Kappa Shape Indices for Similarity Analysis," in Med. Chem. Res., 7, 394-406 (1997).

    6.  

  6. R. D. Brown and Y. C. Martin, "An Evaluation of Structural Descriptors and Clustering Methods for Use in Diversity Selection," in SAR and QSAR in Environ. Res., 8, 23-40 (1998).

    7.  

  7. W. Zheng, S. J. Cho and A. Tropsha, "Rational Combinatorial Design. 1. Focus 2-D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries," in J. Chem. Inf. Comput. Sci., 38, 251-258 (1998).

    8.  

  8. W. Zheng, S. J. Cho and A. Tropsha, "Rational Combinatorial Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using chemical Similarity Probe and Inverse QSAR Approaches," in J. Chem. Inf. Comput. Sci. , 38, 259-268 (1998).

    9.  

  9. L. H. Hall and L. B. Kier, "The E-state as the Basis for Molecular Structure Space Definition and Structure Similarity," in J. Chem. Inf. Comput. Sci. , 40, 784-791 (2000).

    10.  

  10. L. H. Hall and L. B. Kier, "Database Organization and Searching With E-State Indices," in SAR and QSAR Environ. Res., 12, 55-74 (2001).
 

Toxicity

     
  1. L. H. Hall and L. B. Kier, "Estimation of Environmental and Toxicological Properties: Approach and Methodology," in J. Environ. Tox. Chem., 8, 19-24 (1988).

    2.  

  2. L. H. Hall, E. L. Maynard and L. B. Kier, "Structure-Activity Relationship Studies on The Toxicity of Benzene Derivatives: III. Predictions and Extension to New Substituents," in J. Environ. Tox. Chem., 8, 431-436 (1989).

    3.  

  3. L. H. Hall, E. L. Maynard and L. B. Kier, "QSAR Investigation of Benzene Toxicity to Fathead Minnow Using Molecular Connectivity," in J. Environ. Tox. Chem., 8,783-788 (1989).

    4.  

  4. S.C. Basak and G.D. Grunwald, "Molecular Similarity and Risk Assessment: Analog Selection and Property Estimation Using Graph Invariants," in SAR and QSAR Environ. Res., 2, 289-308 (1994).

    5.  

  5. M. T. D. Cronin, "The Use of Cluster Significance Analysis to Identify Asymmetric QSAR Data Sets in Toxicology. An Example with Eye Irritation data," in SAR and QSAR in Environm. Res., 5, 167-176 (1996).

    6.  

  6. L. H. Hall and T. A. Vaughn, "QSAR of Phenol Toxicity using Electrotopological State and Kappa Shape Indices," in Med. Chem. Res., 7, 407-416 (1997).

    7.  

  7. J. Gough and L.H. Hall, "Modeling the Toxicity of Amide Herbicides Using the Electrotopological State," in Environm. Tox. Chem., (in press).

    8.  

  8. H.H. Maw and L. H. Hall "E-State Modeling of Dopamine Transporter Binding. Validation of the Model for a Small Data Set," in J. Chem. Inf. Comput. Sci. , 40, 1270-75 (2000).
 

Physical Properties

     
  1. L. H. Hall and David Aaserud, "Structure-Activity Models for Molar Refraction of Alkylsilanes Based on Molecular Connectivity," in Quant. Struct.-Act. Relat.,8, 296-304 (1989).

    2.  

  2. L. H. Hall, Brian Mohney and L. B. Kier, "The Electrotopological State: Structure Information at the Atomic Level for Molecular Graphs," in J. Chem. Inf. Comput. Sci., 31, 76-82 (1991).

    3.  

  3. L. H. Hall and L. B. Kier, "An Index of Electrotopological State for Atoms in Molecules (1991)," in J. Math. Chem., 7, 229-241.

    4.  

  4. L. H. Hall, Brian Mohney and L. B. Kier, "The Electrotopological State: An Atom Index for QSAR," in Quant. Struct.-Act. Relat., 10, 43-51 (1991).

    5.  

  5. L. Pogliani, "Molecular Connectivity Model for Determination of T1 Relaxation Times of   -Carbons of Amino Acids and Cyclic Peptides," Comput. Chem., 17, 283-286 (1993).

    6.  

  6. L. Pogliani, "Molecular Connectivity Model for Determination of Physicochemical Properties of   -amino acids," in J. Phys. Chem., 97, 6731-6737 (1993).

    7.  

  7. L. Pogliani, "Molecular Connectivity Descriptors of the Physicochemical Properties of the   -amino acids," in J. Phys. Chem., 98, 1494-1499 (1994).

    8.  

  8. D. Amic, D. Davidovic-Amic and N. Trinajstic, "Calculation of Retention Times of Anthocyanins with Orthogonalized Topological Indices," in J. Chem. Inf. Comput. Sci., 35, 136-139, (1995).

    9.  

  9. L. B. Kier and L. H. Hall, "A QSAR Model of the OH Radical Reaction with CFCs," in SAR and QSAR in Environmental Research, 3, 97-100, (1995).

    10.  

  10. L. H. Hall and L. B. Kier, "Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological and Valence State Information," in J. Chem. Inf. Comput. Sci., 35, 1039-1045, (1995).

    11.  

  11. R. Corbella, M. Rodriguez, M. Sanchez and M. Montelongo, "Correlation Between Gas Chromatographic Retention Data of Polycyclic Aromatic Hydrocarbons and Several Molecular Descriptors," in Chromatographia, 40, 532-538 (1995).

    12.  

  12. Q. Hu, X. Wang and M. Brusseau, "Quantitative Structure-Activity Relationships for Evaluating the Influence of Sorbate Structure on Sorption of Organic Compounds by Soil," in J. Environm. Tox. Chem., 14, 1133-1140 (1995).

    13.  

  13. A. K. Saxena, "Physicochemical Significance of Topological Parameters, Connectivity Indices and Information Content. Part 1: Correlation Studies in the Sets of Aromatic and Aliphatic Substituents," in Quant. Struct.-Act. Relat., 14, 31-38 (1995).

    14.  

  14. L. H. Hall, L. B. Kier and B. B. Brown, "Molecular Similarity Based on Novel Atom Type Electrotopological State Indices," in J. Chem. Inf. Comput. Sci., 35, 1074-1080, (1995).

    15.  

  15. L. H. Hall and C. T. Story, "Boiling Point and Critical Temperature of a Heterogeneous Data Set: QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks," in J. Chem. Inf. Comput. Sci., 36, 1004-1014 (1996).

    16.  

  16. P. D. Huibers, V. S. Lobanov, A. R. Katritkzy, D. O. Shah and M. Karelson, "Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach. 1. Nonionic Surfactants," in Langmuir, March (1996).

    17.  

  17. S. C. Basak, B. D. Gute and G. Grunwald, "A Comparative Study of Topological and Geometric Parameters in Estimating Normal Boiling Point and Octanol/Water Partition Coefficient," in J. Chem. Inf. Comput. Sci., 36, 1054-1060 (1996).

    18.  

  18. V. K. Gombar and K. Enslein, "Assessment of n-Octanol/Water Partition Coefficient: When is the Assessment Reliable?," in J. Chem. Inf. Comput. Sci. , 36, 1127-1134 (1996).

    19.  

  19. J. Bicerano, Prediction of Polymer Properties, Marcel Drekker (1996).

    20.  

  20. P. D. T. Huibers, V. S. Lobanov, A. R. Katritkzy, D. O. Shah and M. Karelson, "Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach. 1. Anionic Surfactants," in J. Colloid Interface Sci., 187, 113-120 (1997).

    21.  

  21. L. H. Hall and C. T. Story, "Boiling Point of a Set of Alkanes, Alcohols and Chloroalkanes: QSAR with Atom Type Electrotopological State Indices using Artificial Neural Networks," in SAR and QSAR Environm. Res., 6, 139-161 (1997).

    22.  

  22. J. Huuskonen, M. Salo and J. Taskinen, "Neural Network Modeling for Estimation of the Aqueous Solubility of Structurally Related Drugs," in J. Pharm. Sci., 86, 450-454 (1997).

    23.  

  23. J. Huuskonen, M. Salo and J. Taskinen, "Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling," in J. Chem. Inf. Comput. Sci., 38, 450-456 (1998).

    24.  

  24. A. Finizio, A. DiGuardo and M. Vighi, "Improved RP-HPLC Determination of Kow of Some Chloroaromatic Chemicals Using Molecular Connectivity Indices," in SAR and QSAR Environ. Res., 2, 249-250 (1994).

    25.  

  25. A. Finizio, F. Sicbaldi and M. Vighi, "Evaluation of Molecular Connectivity Indices as a Predictive Method of log Kow for Different Classes of Chemicals," in SAR and QSAR Environ. Res., 3, 71-80 (1995).

    26.  

  26. J.J. Huuskonen, A.E.P. Villa and I.V. Tetko, "Prediction of Partition Coefficient Based on Atom-Type Electrotopological State Indices," in J. Pharm. Sci., (in press, 1999).

    27.  

  27. S. Nikolic and N. Trinajstic, "Modeling the Aqueous Solubility of Aliphatic Alcohols," in SAR and QSAR in Environ. Res., 9, 117-126 (1999).

    28.  

  28. D.T. Stanton, "Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies," in J. Chem. Inf. Comput. Sci., 39, 11-20 (1999).

    29.  

  29. M. Pompe and M. Novic, "Prediction of Gas Chromatographic Retention Indices Using Topological Descriptors," in J. Chem. Inf. Comput. Sci., 39, 59-67 (1999).

    30.  

  30. L. Pogliani, "Modeling Properties with Higher-Level Molecular Connectivity Descriptors," in J. Chem. Inf. Comput. Sci., 39, 104-111.
 

General Considerations

     
  1. L. B. Kier and L. H. Hall, "Differential Molecular Connectivity in Database Fragment Searching," in Pharm. Res., 6, 497-500 (1989).

    2.  

  2. L. H. Hall and L. B. Kier, "Determination of Topological Equivalence in Molecular Graphs from the Topological State," in Quant. Struct.-Act. Relat. , 9, 115-131 (1990).

    3.  

  3. L. B. Kier and L. H. Hall, "An Electrotopological State Index for Atoms in Molecules," in Pharm. Res., 7, 801-807 (1990).

    4.  

  4. L. B. Kier and L. H. Hall, "The Molecular Connectivity of Non-sigma Electrons," in Reports Theoret. Chem., 1, 121 (1990).

    5.  

  5. L. B. Kier and L. H. Hall, "A Differential Molecular Connectivity Index (1991)," in Quant. Struc.-Act. Relat., 10, 134-140.

    6.  

  6. L. B. Kier, L. H. Hall and J. W. Frazer, "Design of Molecules from Quantitative Structure-Activity Relationship Models. I Information Transfer Between Path and Vertex Degree Counts," in J. Chem. Inf. Comput. Sci., 33, 143-147 (1993).

    7.  

  7. L. H. Hall, L. B. Kier and J. W. Frazer, "Design of Molecules from Quantitative Structure-Activity Relationship Models. II Derivation and Proof of Information Transfer Relating Equations," in J. Chem. Inf. Comput. Sci., 33, 148-152 (1993).

    8.  

  8. L. H. Hall and L. B. Kier, "Design of Molecules from Quantitative Structure-Activity Relationship Models. III Role of Higher Order Path Counts: Path Three," in J. Chem. Inf. Comput. Sci., 33, 598-603 (1993).

    9.  

  9. A.R. Katritzky and E. Gordeeva, "Traditional Topological Indices vs Electronic, Geometric, and Combined Molecular Descriptors in QSAR/QSPR Research," in J. Chem. Inf. Comput. Sci., 33, 835-857 (1993).

    10.  

  10. M. Skvortsova, I. I. Baskin, O. Slovkhotova, A. A. Palyulin and N. Zefirov, "Inverse Problem in (QSAR/QSPR) Studies for the Case of Topological Indices Characterizing Molecular Shape (Kier indices)," in J. Chem. Inf. Comput. Sci., 33, 630-634 (1994).

    11.  

  11. L. B. Kier and L. H. Hall, "The Generation of Molecular Structures for a Graph-Based Equation," in Quant. Struct.-Act. Relat., 12, 383-388 (1994).

    12.  

  12. L. H. Hall and David Stewart, "Response Surface Analysis of Bioconcentration by Chlorinated Organics Using Molecular Connectivity," in SAR and QSAR Environ. Res., 2, 181-191 (1994).

    13.  

  13. L. Pogliani, "Molecular Modeling by Linear Combination of Connectivity Indices," in J. Phys. Chem., 99, 925-937 (1995).

    14.  

  14. L. H. Hall and J. B. Fisk, "Degree Set Generation for Chemical Graphs," in J. Chem. Inf. Comput. Sci., 34, 1184- 1189 (1994).

    15.  

  15. L. H. Hall and L. B. Kier, "Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological and Valence State Information," in J. Chem. Inf. Comput. Sci., 35, 1039-1045, (1995).

    16.  

  16. L. Pogliani, "Molecular Modeling by Linear Combination of Connectivity Indices," in J. Phys. Chem., 99, 925-937 (1995).

    17.  

  17. C.-W. von der Lieth, K Stumpf-Nothof and U. Prior, "A Bond Flexibility Index Derived from the Constitution of Molecules," in J. Chem. Inf. Comput. Sci., 36, 711-716 (1996).

    18.  

  18. L. Pogliani, "Modeling with Special Descriptors Derived from a Medium-Sized Set of Connectivity Indices," in J. Phys. Chem., 100, 18065-18077 (1996).

    19.  

  19. G. E. Kellogg, L. B. Kier, P. Gaillard and L. H. Hall, "The E-State Fields. Application to 3D QSAR," in J. Comp. Aid. Molec. Des., 10, 513-520 (1996).

    20.  

  20. L. B. Kier and L. H. Hall, "The E-State as an Extended Free Valence," in J. Chem. Inf. Comput. Sci., 37, 548-552 (1997).

    21.  

  21. G. W. A. Milne, "Mathematics as a Basis for Chemistry," in J. Chem Inf. Comput. Sci., 37, 639-644 (1997).

    22.  

  22. L. B. Kier and L. H. Hall, "Intermolecular Accessibility: the Meaning of Molecular Connectivity," in J. Chem. Inf. Comput. Sci., 40, 792-795 (2000).

    23.  

  23. L. B. Kier and L. H. Hall, "Issues in Representation of Molecular Structure the Development of Molecular Connectivity," in J. Mol. Graph. Model., 20, 4-18 (2001).

    24.  

  24. L. B. Kier and L. H. Hall, "Molecular Connectivity: Intermolecular Accessibility and Encounter Simulation," in J. Mol. Graph. Model., 20, 76-83 (2001).
 
 

For further information contact:
 

North America and Europe
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Dr. David N. Haney 
5455 Westknoll Drive 
La Jolla, CA 92037 



Dr. Lowell H. Hall 
Hall Associates Consulting 
2 Davis Street 
Quincy, MA 02170-2818 
Phone/Fax: (617) 773-4833 
EMail: hall@enc.edu 

 

 CTC Laboratory Systems 
1-16-7 Komazawa 
Setagaya-ku 
Tokyo 154-0021 JAPAN 
Phone: 03-3419-9171 
Fax: 03-3419-9179 
EMail: msales@ctcls.ctc-g.co.jp