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References for Methods and Descriptors

The following information about Methods and Derscriptors References is available on this page.  Please select the appropriate topic in the list below to navigate to the subject you are interested in.


    Literature References

       Books

       Book Chapters

       Journal Articles


    Descriptor Reference Material

       E-state Intrinsic State Values

       E-state Spectrum and Interaction Forces

Literature References


Books:    (top of page)

1.

"Molecular Connectivity in Chemistry and Drug Research", Lemont B. Kier and Lowell H. Hall Academic Press Inc., New York (1976)

2.

"Molecular Connectivity in Structure-Activity Analysis", Lemont B. Kier and Lowell H. Hall Research Studies Press Ltd., Hertfordshire, England and John Wiley and Sons, New York (1986)

3.

“Molecular Structure Description: The Electrotopological State”, Lowell H. Hall and Lemont B. Kier Academic Press (1999).

Book Chapters:    (top of page) 

4.

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

5.

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).

6.

L. B. Kier and L. H. Hall (1992), “An Atom-Centered Index for Drug QSAR Models”, in Advances in Drug Design', Vol. 22, pp 2-38, Chapter 1. Bernard Testa, ed. , Academic Press, London.

7.

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, (1999).

8.

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, (1999).

9.

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, (1999).


Journal Articles:    (top of page)

10.

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

11.

L. H. Hall, Brian Mohney and L. B. Kier (1991) “The Electrotopological State: An Atom Index for QSAR”,

Quant. Struc-Act. Relat., 10, 43.

12.

L. B. Kier and L. H. Hall (1991) “A Differential Molecular Connectivity Index”,

Quant. Struc.-Act. Relat., 10, 134.

13.

L. B. Kier and L. H. Hall (1992) “Inhibition of Salicylamide Binding: An Electrotopological State Analysis”,

Med. Chem. Res., 2, 497-502.

14.

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

15.

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

16.

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

17.

L. B. Kier and L. H. Hall, “The E-State as an Extended Free Valence”,

J. Chem. Inf. Comput. Sci., 37, 548-552 (1997).

18.

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

19.

J. Gough and L. H. Hall, “QSAR Models of the Antileukemic Potency of Carboquinones: Electrotopological State and Chi Indices”, J. Chem. Inf. Comput. Sci., 39, 356-361 (1999).

20.

J. Gough and L. H. Hall, “Modeling the Toxicity of Amide Herbicides using the lectrotopological State”,

Environ. Tox. Chem., 18, 1069-1075 (1999).

21.

L. B. Kier and L. H. Hall, “Intermolecular Accessibility: The Meaning of Molecular Connectivity”,

J. Chem. Inf. Comput. Sci., 40, 792-795 (2000).

22.

H. H. Maw and L. H. Hall, “E-State Modeling of Dopamine Transporter Binding: Validation of Model for Small Data Set”, J. Chem. Inf. Comput. Sci., 40, 1270-1275 (2000).

23.

L. B. Kier and L. H. Hall, “Database Organization and Searching with E-State indices”,

SAR QSAR Environ. Sci., 12, 55-74 (2001).

24.

L. H. Hall and L. B. Kier, “The E-State as the Basis for Molecular Structure Space Definition and Structure,

J. Chem. Inf. Comput. Sci. (2000).

25.

H. H. Maw and L. H. Hall, “E-State Modeling of Corticosteroids Binding Affinity: Validation of Model for Small Data Set”, J. Chem. Inf. Comput. Sci., 41, 1248-1254 (2001).

26.

H. H. Maw and L. H. Hall, “E-State Modeling of HIV-1 Protease Inhibitor Binding Independent of 3D Information”,

J. Chem. Inf. Comput. Sci.,42, 290-298 (2002).

27.

K. Rose, L. H. Hall and L. B. Kier, “Modeling Blood-Brain Barrier Penetration Using the Electrotopological State”, J. Chem. Inf. Comput. Sci., 42, 651-666 (2002).

28.

L. B. Kier and L. H. Hall, “Intermolecular Accessibility: The Meaning of Molecular Connectivity”,

J. Chem. Inf. Comput. Sci., 40, 792-795 (2000).

29.

L. H. Hall and L. B. Kier, “Issues in representation of molecular structure: The development of molecular connectivity”, J. Mol. Graph. Model., 20, 4-18 (2001).

30.

L. B. Kier and L. H. Hall, “Molecular connectivity: intermolecular accessibility and encounter simulation”,

J. Mol. Graph. Model., 20, 76-83 (2001).

Table of Intrinsic State Values      (top of page) 

The E-state Spectrum and Interaction Froces    (top of page) 

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