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This page gives a listing of publications featuring the use of the Molconn™ molecular
structure description indices. This is a partial listing that is updated when new material is
brought to our attention. Our apologies if an item of importance to you has been omitted. |
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1. |
Molecular Structure Description: The Electrotopological State
Lemont B. Kier and Lowell H. Hall
Academic Press (1999) |
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2. |
Topological Indices and Related Descriptors in QSAR and QSPR
James Devillers and Alexandru T. Balaban, Eds.
Gordon and Breach, Reading, UK (1999) |
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3. |
Molecular Connectivity in Structure-Activity Analysis
Lemont B. Kier and Lowell H. Hall
Research Studies Press, John Wiley and Sons, Chichester, UK (1986) |
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4. |
Molecular Connectivity in Chemistry and Drug Research
Lemont B. Kier and Lowell H. Hall
Academic Press (1976) |
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5. |
Prediction of Polymer Properties
Jozef Bicerano
Marcel Dekker (1996) |
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II.
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Book Chapters and Reviews
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1. |
"Applications to Drug Discovery, Ligand-Based Lead Optimization: Topological QSAR Applications"
Lowell H. Hall, Lemont B. Kier and L. Mark Hall
Chapter 4, part 6 in Comprehensive Medicinal Chemistry, Second Edition
John Taylor and David Triggle eds.
Elsevier Limited, Oxford, UK (in press)
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2. |
"Electrotopological State Indices to Assess Molecular and ADMET Properties"
Lowell H. Hall, Lemont B. Kier and L. Mark Hall
Chapter 5, part 26 in Comprehensive Medicinal Chemistry, Second Edition
John Taylor and David Triggle eds.
Elsevier Limited, Oxford, UK (in press).
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3. |
“The Electrotopological State: Structure Modeling for QSAR and Database Analysis”
Lowell H. Hall and Lemont B. Kier
in Topological Indices and Related Descriptors in QSAR and QSPR
James Devillers and Alexandru T. Balaban, Eds.
Gordon and Breach, Reading, UK (1999)
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4. |
“The Kappa Indices for Modeling Molecular Shape and Flexibility”
Lowell H. Hall and Lemont B. Kier
in Topological Indices and Related Descriptors in QSAR and QSPR
James Devillers and Alexandru T. Balaban, Eds.
Gordon and Breach, Reading, UK (1999)
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5. |
“Molecular Connectivity Chi Indices for Database Analysis and Structure-Property Modeling”
Lowell H. Hall and Lemont B. Kier
in Topological Indices and Related Descriptors in QSAR and QSPR
James Devillers and Alexandru T. Balaban, Eds.
Gordon and Breach, Reading, UK (1999)
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6. |
“The Molecular Connectivity Method:
A Powerful Tool in the Study of Biologically Relevant Molecules”
L. Pogliani
Current Topics in Peptide and Protein Research, 1, 119-134 (1994)
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7. |
“Total Response Surface Optimization”
Lowell H. Hall
in Chemometric Methods in Molecular Design, H. van der Waterbeemd ed.
VCH Publishers, Weinheim, Germany (1995).
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8. |
“An Atom-Centered Index for Drug QSAR Models”
L. B. Kier and L. H. Hall
in Advances in Drug Research, Vol. 22, pp 1-38, B. Testa, ed.
Academic Press (1992).
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9. |
“Enumeration, Topological Indexes and Molecular Properties in Alkanes”
Lemont B. Kier and Lowell H. Hall
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)
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10. |
“The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Relations”
Lowell H. Hall and Lemont B. Kier
in Reviews of Computational Chemistry, Chap. 9 367-422, Donald Boyd and Ken Lipkowitz, eds.
VCH Publishers, Inc. (1991)
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11. |
"Indexes of Molecular Shape from Chemical Graphs"
Lemont B. Kier
in Computational Chemical Graph Theory, Chap. 6, 152-174, D. H. Rouvray, ed.
Nova Press, New York (1990) |
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12. |
"Computational Aspects of Molecular Connectivity and its Role in Structure-Property Modeling"
Lowell H. Hall
in Computational Chemical Graph Theory, Chap. 8, 202-233, D. H. Rouvray, ed.
Nova Press, New York (1990) |
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Biological Activity
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1. |
QSAR Modeling of Carcinogenic Risk Using Discriminant Analysis and
Topological Molecular Descriptors
J. F. Contrera, L. H. Hall, L. B. Kier and P. MacLaughlin
Current Drug Discovery Technologies, 2, 55-67 (2005) |
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2. |
QSAR Modeling Based on Structure-Information for Properties of Interest in Human Health
L.H. Hall and L.M. Hall
SAR QSAR Environ. Res. 16, 13-41 (2005) |
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3. |
Feature Selection for descriptor Based Classification Methods 1: Human Intestinal Absorption (HIA)
J.K. Wegner, H. Frohlich. and A. Zell
J. Comp. Chem. Inf. Sci., 44, 931-939 (2004) |
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4. |
Three New Consensus QSAR Models for the Prediction of Ames Genotoxicity
J.R. Votano, M. Parham, L.H. Hall, L.B. Kier, S. Orloff, A. Tropsha, Q. Xie and W. Tong
Mutagenesis, 19, 365-378 (2004) |
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5. |
New Predictors for Several ADME/Tox Properties: Aqueous Solubility, Human Oral Absorption,
and Ames Genotoxicity Using Topological Descriptors
J.R. Votano, M.E. Parham, L.H. Hall and L.B. Kier
J. Mol. Diversity, 8, 385-397 (2004) |
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6. |
Bioisosterism: Quantitation of Structure and Property Values
L.B. Kier and L.H. Hall
Chem. Biodiversity, 1, 138-151 (2004) |
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7. |
A Structure-Information Approach to Prediction of Biological Activities and Properties
L.H. Hall
Chem. Biodiversity, 1, 183-201 (2004) |
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8. |
Modeling of Drug Albumin Binding Affinity with E-State Topological Structure Representation
L. Mark Hall, L. H. Hall and L. B.Kier
J. Chem. Inf. Comput. Sci., 43, 2120-2128 (2003) |
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9. |
Exploring selectivity requirements for COX-2 versus COX-1 binding of
3,4-Diaryloxazolones using E-State index
Kunal Roy, Santanu Chakraborty and Achintya Saha
Bioorg. Med. Chem. Lett., 31, 3753-3757 (2003) |
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10. |
Development of Quantitative Structure–Activity Relationships and Classification Models
for Anticonvulsant Activity of Hydantoin Analogues
J.J. Sutherland and D.F. Weaver
J. Chem. Inf. Comput. Sci., 43, 1028-1036 (2003) |
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11. |
The signature Molecular Descriptor 2:
Enumerating Molecules from Their Extended Valence Sequences
J.L. Faulon, D. P. Visco and R. S. Pophale
J. Chem. Inf. Comput. Sci., 43, 707-720 (2003)
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12. |
The signature Molecular Descriptor 1:
Using Extended Valence Sequences in QSR and QSPR Studies
J.L. Faulon, D. P. Visco and R. S. Pophale
J. Chem. Inf. Comput. Sci., 43, 707-720 (2003)
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13. |
QSAR Modeling of beta-Lactam Binding to Human Serum Proteins
L. M. Hall, L. H. Hall and L. B. Kier
J. Comp-Aid. Molec. Des.,17, 103-118 (2003)
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14. |
Antitumor Agents 213: Modeling of Epipodophyllotoxin Derivatives Using
Variable Selection k Nearest Neighbor QSAR Method
Z. Xiao, Y.D. Xiao, J. Feng, A. Golbraikh, A. Tropsha and K.H. Lee
J. Med. Chem., 45, 2294-2309 (2002)
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15. |
QSAR with Electrotopological State Atom Index:
Human Factor Xa Inhibitor N2-Aroylanthranilamides
K. Roy, A. R. De and C. Sengupta
Drug Des. Disc., 18, 33-43 (2002)
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16. |
QSAR Analysis of Functionalized Amino Acid Anticonvulsant Agents
Using k-Nearest Neighbor and Simulated Annealing-PLS Methods
M. Shen, A. LeTiran, Y. Xiao, H. Kohn and A. Tropsha
J. Med. Chem., 45, 2811-2823 (2002)
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17. |
Novel ZE-Isomerism Descriptors Derived from Molecular Topology
and Their Application to QSAR Analysis
A. Golbraikh and A. Tropsha
J. Chem. Inf. Comput. Sci, 42, 769-787 (2002)
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18. |
Evaluation of Empirical Versus Non-Empirical Descriptors
M. Thomsen and L. Carlsen
SAR QSAR Environ. Res., 13, 525-540 (2002)
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19. |
Chemical Information Based Scaling of Molecular descriptors:
A Universal Chemical Sale for Library Design and Analysis
B.A. Tounge, L.B. Pfahler and C.H. Reynolds
J. Chem. Inf. Comput. Sci., 42, 879-884 (2002)
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20. |
Structure-Based Classification of Antibacterial Activity
M.T. Cronin, A.O. Aptula, J.C. Dearden, J.C. Duffy, T.I. Netzeva, H. Patel
P.H. Rowe, T.W. Schultz, A.P. Worth, K. Voutzoulidis and G. Schuurmann
J. Chem. Inf. Comput. Sci., 42, 869-878 (2002)
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21. |
Modeling Blood-Brain Barrier Penetration Using the Electrotopological State
K. Rose, L. H. Hall and L. B. Kier
J. Chem. Inf. Comput. Sci., 42, 651-666 (2002)
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22. |
E-State Modeling of HIV-1 Protease Inhibitor Binding Independent of 3D Information
H. H. Maw and L. H. Hall
J. Chem. Inf. Comput. Sci., 42, 290-298 (2002)
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23. |
Simultaneous Prediction of Aqueous Solubility and Octanol/Water Partition
Coefficient Based on Descriptors Derived from Molecular Structure
D.J. Livingstone, M.G. Ford, J. Huuskonen and D. Salt
J. Comp. Aid. Molec. Des., 15, 741-752 (2001)
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24. |
Novel Chirality Descriptors Derived from Molecular Topology
A. Golbraikh, D. Bonchev and A. Tropsha
J. Chem. Inf. Comput. Sci., 41, 147-158 (2001)
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25. |
QSAR of Antineoplastics V: Exploration of Receptor Interaction Sites of Antitumor N-(7-indoyl)
benzenesulfonamides Targeting G1 Phase using Electrotopological State Atom Index
K. Roy, D. K. Pal and C. Sengupta
Drug Des. Disc., 17, 207-218 (2001)
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26. |
General Topological Patterns of Known Drugs
J. Galvez, J. V. deJ-Ortiz and R. Garcia-Domenech
J. Molec. Graph. Model., 20, 84-94 (2001)
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27. |
Prediction of n-Octanol/Water Partition Coefficients from PHYSPROP Database
Using Artificial Neural Networks and E-State Indices
I. Tetko, V. Y. Tanchuk and A. E. P. Villa
J. Chem. Inf. Comput. Sci., 41, 1407-1421 (2001)
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28. |
QSAR Analysis of Hypoglycemic Agents Using the Topological Indices
M. Murcia-Soler, F. Perez-Gimenez, R. Nalda-Molina, M. Teresa Salabert-Salvador
F. J. Garcia-March, Rosa Ana Cercos-del-Pozo and T. M. Garrigues
J. Chem. Inf. Comput. Sci., 41, 1345-1354 (2001)
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29. |
QSAR Study of 1,8-Naphthyridin-4-ones as Inhibitors of Photosystem II
M. Soskic and D. Plavsic
J. Chem. Inf. Comput. Sci., 41, 1316-1321 (2001)
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30. |
E-State Modeling of Corticosteroids Binding Affinity: Validation of Model for Small Data Set
H.H. Maw and L.H. Hall
J. Chem. Inf. Comput. Sci., 41, 1248-1254 (2001)
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31. |
Quantitative Structure-Activity Relationships: Comparative Inhibition of
Nitrogen-Containing Aromatics on germination of Cucumis Sativus
X. Wang, C. Sun, L. Wand and S. Han
Environ. Tox. Chem., 20, 913-916 (2001)
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32. |
QSAR Modeling with the Electrotopological State: TIBO Derivatives
J. Huuskonen
J.Chem.Inf.Comput.Sci., 41, 425-429 (2001)
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33. |
QSAR Study of Steroid Benchmark and Dipeptides Based on MEDV-13
S-S. Liu, C-CS. Yin, Z-L. Li and S-X Cai
J. Chem. Inf. Comput. Sci., 41, 321-329 (2001)
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34. |
Neural Network Modeling for Estimation of Partition Coefficient Based
on Atom-Type Electrotopological State Indices
J. Huuskonen
J. Comp. Inf. Comput. Sci., 40, 947-955 (2000)
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35. |
Estimation of Aqueous Solubility for a Diverse Set of Organic
Compounds Based on Molecular Topology
J. Huuskonen, D.J. Livingstone, I.V. Tetko
J. Comp. Inf. Comput. Sci., 40, 773-777 (2000).
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36. |
Novel Variable Selection Quantitative Structure-Property Relations Approach
Based on the k-Nearest Neighbor Principle
W. Zheng and A. Tropsha
J. Chem. Inf. Comput. Sci., 40, 185-194 (2000)
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37. |
From Molecular Connectivity Indices to Semiempirical Connectivity Terms:
Recent Trends in Graph Theoretical Descriptors
L. Pogliani
Chem. Rev., 100, 3827-3858 (2000)
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38. |
Prediction of IC50 Values for ACAT Inhibitors from Molecular Structure
S.J. Pantakar and P.C. Jurs
J. Chem. Inf. Comput. Sci., 40, 706-723 (2000) |
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39. |
Correlation of Activity of 2-(X-benzyloxy)-4,6-dimethoxyacetophenones with
Topological Indices and with the Hansch Equation
V. Heinzen, V. Cechinel and R. Yunes
Il Farmaco, 54, 125-129 (1999)
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40. |
E-State Modeling of Dopamine Transporter Binding: Validation of Model for Small Data Set
H. H. Maw and L. H. Hall
J. Chem. Inf. Comput. Sci., 40, 1270-1275 (2000)
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41. |
Discrimination and Molecular Design for New Theoretical Hypolipaemic
Agents Using the Molecular Connectivity Functions
R. Cerocos-del-Pozo, F. Perez-Gimenez, M. Salabert-Salvador and F. Garcia-March
J. Chem. Inf. Comput. Sci., 40, 178-184 (2000)
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42. |
QSAR with Electrotopological State Atom Index: Antiadrenergic Activity of
N,N-dimethyl-2-bromo-2-phenylethylamines
K. Roy, A. U. De and C. Sengupta
Indian J. Chem., 38B, 942-949 (1999)
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43. |
Computer-assisted Rational Design of Immunosuppressive Compounds
G. Grassy, B. Calas, A. Yasri, R. Lahanna, J. Woo, S. Iyer, M. Kaczorek, R. Floch and R. Buelow
Nature Biotech., 16, 748-752 (1999)
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44. |
Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen-Containing
Substituents, Based on Molecular Descriptors Using an Artificial Neural Network
G. Gini, M. Lorenzini, E. Benefenati, P. Grasso and M. Bruschi
J. Chem. Inf. Comput. Sci., 39, 1076-1080 (1999)
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45. |
Reliable Assessment of logP of Compounds of Pharmaceutical Relevance
V.K. Gombar
SAR QSAR Environ. Res., 10, 371-380 (1999)
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46. |
Molecular Search of New Active Drugs Against Toxoplasma Gondii
R. Gozolbes, J. Galvez, R. Garcia-Domenech and F. Derouin
SAR and QSAR Environ. Res., 10, 47-60 (1999)
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47. |
Prediction of the Dermal Penetration of Polycyclic Aromatic Hydrocarbons (PAHs):
A Hierarchical QSAR Approach
B.D. Gute, G.D. Grunwald and S.C. Basak
SAR and QSAR Environ. Res., 10, 1-16 (1999) |
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48. |
Prediction of the Brain-Blood Distribution of a Large Set of Drugs from Structurally
Derived Descriptors Using Partial Least Squares (PLS) Modeling
J. Luco
J. Chem. Inf. Comput. Sci., 39, 396-404 (1999)
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49. |
Modeling Antileukemic Activity of Carboquinones with Electrotopological State and Chi Indices
J. D. Gough and L. H. Hall
J. Chem. Inf. Comput. Sci., 39, 356-361 (1999)
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50. |
Prediction of Complement-Inhibitory Activity of Benzamidines Using
Topological and Geometric Parameters
S. Basak, B. Gute and S. Ghatak
J. Chem. Inf. Comput. Sci., 39, 255-260 (1999)
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51. |
Binary Quantitative Structure-Activity Relationships (QSAR) Analysis of Estrogen Receptor Ligands
H. Gao, C. Williams, P. Labute and J. Bajorath
J. Chem. Inf. Comput. Sci., 39, 164-168 (1999) |
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52. |
Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies
D.T. Stanton
J. Chem. Inf. Comput. Sci., 39, 11-20 (1999)
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53. |
QSAR Modeling with the Electrotopological State Indices: Corticosteroids
C. de Gregorio, L.B. Kier and L.H. Hall
J. Comp. Aid. Molec. Des., 12, 557-561 (1998)
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54. |
Antimicrobial Activity Characterization in a Heterogeneous Group of Compounds
R. Garcia-Domenech and J.V. de Julian-Ortiz
J. Chem. Inf. Comput. Sci., 38, 445-449 (1998)
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55. |
QSAR Based on Multiple Linear Regression and PLS methods for the Anti-HIV
Activity of a Large Group of HEPT Derivatives
J. Luco and F. Ferretti
J. Chem. Inf. Comput. Sci., 37, 392-401 (1997)
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56. |
Finding Optimum Field Models for 3D-QSAR
G. Kellogg
Med. Chem. Res., 7, 417-427 (1997)
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57. |
Modeling Biochemicals with Leading Molecular Connectivity Terms
L. Pogliani
Med. Chem. Res., 7, 380-393 (1997)
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58. |
Drugs as Chemical Messages:
Molecular Structure, Biological Context, and Structure-Activity Relationships
B. Testa
Med. Chem. Res., 7, 340-365 (1997)
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59. |
The Use of the Ordered Orthogonalized Multivariate Linear Regression in a Structure-Activity
Study of Coumarin and Flavinoid Derivatives as Inhibitors of Aldose Reductase
D. Amic, D. Davidovic-Amic, D. Beslo, B. Lucic and N. Trinajstic
J. Chem. Inf. Comput. Sci., 37, 581-586 (1997)
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60. |
Atom Level Electrotopological State Indexes in QSAR: Designing and Testing Antithyroid Agents
R. Abou Shaaban, H. Al Khameees and H. Abou Auda
Pharm. Res., 13, 129-136 (1996)
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61. |
Application of the Electrotopological State Index to QSAR Analysis of Flavone
Derivatives as HIV-1 Integrase Inhibitors
J. Boulamwini, K. Raghavan, M. Fesen, Y. Pommier, K. Kohn and J. Weinstein
Pharm. Res., 13, 1892-1895 (1996)
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62. |
2-Difluoromethylthio-4,6-bis(monoalkylamino)-1,3,5-triazines as Inhibitors of
Hill Reaction: A QSAR Study with Orthogonalized Descriptors
M. Soskic, D. Plavsic and N. Trinajstic
J. Chem. Inf. Comput. Sci., 36, 146-150 (1996)
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63. |
The E-State Fields. Application to 3D QSAR
G.E. Kellogg, L. B. Kier, P. Gaillard and L. H. Hall
J. Comp. Aid. Molec. Des., 10, 513-520 (1996)
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64. |
New Cytostatic Agents Obtained by Molecular Topology
J. Galvez, M. J. Gomez-Icehon, R. Garcia-Domenech and J. V. Castell
Bioorg. Med. Chem. Lett., 6, 2301-2306 (1996)
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65. |
Modeling Purines and Pyrimidines with the Linear Combination of
Connectivity-Molecular Connectivity LCCI-MCI Method
L. Pogliani
J. Chem. Inf. Comput. Sci., 36, 1082-1091 (1996)
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66. |
Modeling with Special Descriptors Derived from a Medium-Sized Set of Connectivity Indices
L. Pogliani
J. Phys. Chem., 100, 18065-18077 (1996) |
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67. |
New Analgesics Designed by Molecular Topology
R. Garcia-Domenech, F.J. Garcia-March, R.M. Soler, J. Galvez
G.M. Anton-Fos and J.V. Julian-Ortiz
Quant. Struct.-Act. Relat., 15, 201-207 (1996) |
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68. |
Topological Approach to Drug Design
J. Galvez, R. Garcia-Domenech, J. V. de Julian-Ortiz and R. Soler
J. Chem. Inf. Comput. Sci., 35, 272-284, (1995) |
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69. |
Structure-Activity Study on Antiinflammatory Pyrazole Carboxylic Acid Hydrazide Analogs
Using Molecular Connectivity Indices
A. Goel and A. K. Madan
J. Chem. Inf. Comput. Sci., 35, 510-514, (1995)
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70. |
Structure-Activity Study on Antiulcer Agents Using Wiener’s Topological Index and
Molecular Connectivity Index
A. Goel and A. K. Madan
J. Chem. Inf. Comput. Sci., 35, 504-509 (1995)
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71. |
Structure-Activity Correlation of Flavone Derivatives for Inhibition of cAMP Phosphodiesterase
D. Amic, D. Davidovic-Amic, A. Juric, B. Luric and N. Trinajstic
J. Chem. Inf. Comput. Sci., 35, 1034-1038 (1995)
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72. |
Molecular Modeling by Linear Combination of Connectivity Indices
L. Pogliani
J. Phys. Chem., 99, 925-937 (1995)
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73. |
Response Surface Analysis of Bioconcentration by Chlorinated Organics
Using Molecular Connectivity
L. H. Hall and David Stewart
SAR and QSAR Environ. Res., 2, 181-191 (1994)
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74. |
The Generation of Molecular Structures for a Graph-Based Equation
L. B. Kier and L. H. Hall
Quant. Struct.-Act. Relat., 12, 383-388 (1994)
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75. |
Topological Approach to Analgesia
J. Galvez, R. Garcia-Domenech, J. V. de Julian-Ortiz and R. Soler
J. Chem. Inf. Comput. Sci., 34, 1198-1203 (1994)
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76. |
Molecular Connectivity and Hydrophobicity in the Study of Antifeedant
Activity of Clerodane Diterpenoids”
J. Luco, M. Sosa, J. Cesco, C. Tonn and G. Giodano
Pestic. Sci., 41, 1-6 (1994)
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77. |
Structure-Activity Study on Anticonvulsant (Thio) Hydantoins Using Molecular Connectivity Indices
P. Dang and A. K. Madan
J. Chem. Inf. Comput. Sci., 34, 1162-1166 (1994)
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78. |
Molecular Connectivity Model for Determination of Physicochemical Properties of
a-amino acids
L. Pogliani
J. Phys. Chem., 97, 6731-6737 (1993)
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79. |
Comparison of Electrotopological State Indexes with Molecular Orbital Parameters:
Inhibition of MAO by Hydrazides
L. H. Hall, B. K. Mohney and L. B. Kier
Quant. Struct.-Act. Relat., 12, 44-48 (1993)
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80. |
Molecular Connectivity: Treatment of the Electronic Structure of Amino Acids
L. Pogliani
J. Pharm. Sci., 81, 967-969 (1992)
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81. |
Binding of Salicylamides: QSAR Analysis with Electrotopological State Indexes
L. H. Hall and L. B. Kier
Med. Chem. Res., 2, 497-502 (1992)
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82. |
Molecular Connectivity Model for Determination of Isoelectric Point of Amino Acids
L. Pogliani
J. Pharm. Sci., 81, 334-336 (1992)
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83. |
An Index of Atom Electrotopological State
L. B. Kier and L. H. Hall
in QSAR in Design of Bioactive Compounds, A Telesymposium, ed. A. Biaggi
J. R. Prous Publishers, Barcelona, Spain pp. 23-34. (1992) |
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84. |
The Electrotopological State: An Atom Index for QSAR
L. H. Hall, B. K. Mohney and L. B. Kier
Quant. Struct.-Act. Relat., 10, 43-51 (1991)
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85. |
The Electrotopological State: Structure Information at the Atomic Level for Molecular Graphs
L. H. Hall, B. K. Mohney and L. B. Kier
J. Chem. Inf. Comput. Sci., 31, 76-82 (1991)
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Database Considerations
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1. |
Novel Z/E-Isomerism Descriptors Derived from Molecular Topology
and Their Application to QSAR Analysis
A. Golbraikh and A. Tropsha
J. Chem. Inf. Comput. Sci, 42, 769-787 (2002)
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2. |
Novel Chirality Descriptors Derived from Molecular Topology
A. Golbraikh, D. Bonchev and A. Tropsha
J. Chem. Inf. Comput. Sci., 41, 147-158 (2001)
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3. |
Chemical Information Based Scaling of Molecular descriptors:
A Universal Chemical Sale for Library Design and Analysis
B.A. Tounge, L.B. Pfahler and C.H. Reynolds
J. Chem. Inf. Comput. Sci., 42, 879-884 (2002)
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4. |
Diversity and Coverage of Structural Sub-libraries Selected Using SAGEW and SCA Algorithms
C. H. Reynolds, A. Tropsha, L. B. Pfahler, R. Druker, S. Chakravorty, G. Ethiraj and W. Zheng
J. Chem. Inf. Comput. Sci., 41, 1470-1477 (2001)
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5. |
Molecular Similarity-Based Estimation of Properties: a Comparison of Three Structure Spaces
B.D. Gute and S.C. Basak
J. Molec. Graph. Model., 20, 95-109 (2001)
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6. |
Database Organization and Searching with E-State Indices
L.B. Kier and L.H. Hall
MATCH: Communications in Mathematics and in Computer Chemistry, 44, 215-235 (2001)
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7. |
Database Organization and Similarity Searching with E-State Indices
L.B. Kier and L.H. Hall
in The Fundamentals of Molecular Similarity, R. Carbo-Dorca, ed.
Kluwer Academic Press, New York pp 33-49, (2001)
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8. |
Database Organization and Similarity Searching with E-State Indices
L.B. Kier and L.H. Hall
SAR QSAR Environ. Sci., 12, 55-74 (2001)
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9. |
Molecular Similarity Based Estimation of Properties:
A Comparison of Structure Spaces and Property Spaces
B. Gute, G. Grunwald, D. Mills and S. Basak
SAR QSAR Environ. Sci., 11, 363-382 (2001)
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10. |
Database Organization and Similarity Searching with E-State Indices
L.B. Kier and L.H. Hall,
in Symposium on Computer Methods for Structure Representation
Kluwer Publishing Co., Amsterdam, The Netherlands (2001)
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11. |
The E-State as the Basis for Molecular Structure Space Definition and Structure Similarity
L.H. Hall and L.B. Kier
J. Chem. Inf. Comput. Sci., 40, 784-791 (2000)
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12. |
The E-State in Database Analysis: the PCBs as an Example
L.B. Kier and L.H. Hall
Il Farmaco, 54, 346-353 (1999)
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13. |
Rational Combinatorial Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries
Using chemical Similarity Probe and Inverse QSAR Approaches
W. Zheng, S.J. Cho and A. Tropsha
J. Chem. Inf. Comput. Sci., 38, 259-268 (1998)
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14. |
Rational Combinatorial Design. 1. Focus 2-D: A New Approach to the Design of
Targeted Combinatorial Chemical Libraries
W. Zheng, SJ. Cho and A. Tropsha
J. Chem. Inf. Comput. Sci., 38, 251-258 (1998)
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15. |
An Evaluation of Structural Descriptors and Clustering Methods for Use in Diversity Selection
R.D. Brown and Y.C. Martin
SAR QSAR Environ. Res., 8, 23-40 (1998)
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16. |
Kappa Shape Indices for Similarity Analysis
L.B. Kier
Med. Chem. Res. 7, 394-406 (1997)
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17. |
Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries:
The Diverse Property-Derived (DPD) Approach
R.A. Lewis, J.S. Mason and I.M. McLay
J. Chem. Inf. Comput. Sci., 37, 599-614 (1997)
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18. |
Four Association Constants for Relating Molecular Similarity Measures
C. Cheng, G. Maggiora, M. Lajiness and M. Johnson
J. Chem. Inf. Comput. Sci., 36, 909-915 (1996)
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19. |
Molecular Diversity and Chemical Databases: Comparison of Medicinal Chemistry
Knowledge Bases and Databases of Commercially Available Compounds
D.J. Cummins, C.W. Andrews, J.A. Bentley and M. Cory
J. Chem. Inf. Comput. Sci., 36, 750-763 (1996)
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Toxicity
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1. |
QSAR Modeling of Carcinogenic Risk Using Discriminant Analysis
and Topological Molecular Descriptors
J.F. Contrera, L.H. Hall, L.B. Kier, P. MacLaughlin
(in press, Current Drug Discovery Technologies)
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2. |
Three New Consensus QSAR Models for the Prediction of Ames Genotoxicity
J.R. Votano, M. Parham, L.H. Hall, L.B. Kier, S. Orloff, A. Tropsha, Q. Xie and W. Tong
Mutagenesis, 19, 365-378 (2004)
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3. |
Predicting the Carcinogenic Potential of Pharmaceuticals in Rodents Using
Molecular Structural Similarity and E-State Indices
J.F. Contrera, E.J. Matthews and R.D. Benz
Regulatory Toxicology and Pharmacology, 38, 243-259 (2003)
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4. |
E-State Modeling of Fish Toxicity Independent of 3D Structure Information
K. Rose and L.H. Hall
SAR QSAR Environ. Sci., 14, 113-129 (2003)
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5. |
An Integrated SOM-Fuzzy ARTMAP Neural System for the Evaluation of Toxicity
G. Espinosa, A. Arenas and F. Giralt
J. Chem. Inf. Comput. Sci., 42, 343-359 (2002)
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6. |
Search of a Topological Pattern to Evaluate Toxicity of Heterogeneous Compounds
R. Garcia-Domenech, J. V. De Julian-Ortiz, M. J. Duart, J. M. Harcia-Torrecillas
G.M. Antos-Fos, I. Rios-Saintamarina, D. de Gregorio-Alapont and J. Galvez
SAR QSAR Environ. Sci., 12, 237-254 (2001)
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7. |
Hazard Evaluation of Ten Organophosphorous Insecticides Against
the Midge, Chironomus Riparius, via QSAR
P.F. Landrum, S.W. Fisher. H Wang and J. Hickey
SAR and QSAR Environ. Sci., 10, 423-450 (1999)
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8. |
Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen-Containing
Substituents, Based on Molecular Descriptors Using an Artificial Neural Network
G. Gini, M. Lorenzini, E. Benefenati, P. Grasso and M. Bruschi
J. Chem. Inf. Comput. Sci., 39, 1076-1080 (1999)
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9. |
Comparison of Four Methods of Predicting Newly Measured Octanol/Water Coefficients
(logKow) for heterocyclic Nitrogen Compounds and the Partition Mechanism
L. Li, L. Wang, S. Han and Z. Zhang
Environ. Tox. Chem., 18, 2723-2328 (1999)
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10. |
Modeling the Toxicity of Amide Herbicides Using the Electrotopological State
J. Gough and L.H. Hall
Environm. Tox. Chem., 18, 1069-1075 (1999)
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11. |
QSAR of Phenol Toxicity using Electrotopological State and Kappa Shape Indices
L.H. Hall and T.A. Vaughn
Med. Chem. Res., 7, 407-416 (1997)
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12. |
The Use of Cluster Significance Analysis to Identify Asymmetric QSAR Data
Sets in Toxicology:
An Example with Eye Irritation data
M.T.D. Cronin
SAR and QSAR Environ. Res., 5, 167-176 (1996) |
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13. |
Molecular Similarity and Risk Assessment: Analog Selection and
Property estimation Using Graph Invariants
S.C. Basak and G.D. Grunwald
SAR and QSAR Environ. Res., 2, 289-308 (1994)
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14. |
QSAR Investigation of Benzene Toxicity to Fathead Minnow Using Molecular Connectivity
L.H. Hall, E.L. Maynard and L.B. Kier
Environ. Tox. Chem., 8,783-788 (1989)
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15. |
Structure-Activity Relationship Studies on The Toxicity of Benzene Derivatives: III.
Predictions and Extension to New Substituents
L.H. Hall, E.L. Maynard and L.B. Kier
Environ. Tox. Chem., 8, 431-436 (1989)
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16. |
Estimation of Environmental and Toxicological Properties: Approach and Methodology
L.H. Hall and L.B. Kier
Environ. Tox. Chem., 7, 19-24 (1988)
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General Applications
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1. |
Structural Interpretation of Topological Index. 2
The Molecular Connectivity Index, the Kappa Index, and the Atom Type E-State Index
Q. N. Hu, Y. Z. Liang, H. Yin, X. L. Peng and K.T. Fang
J. Chem. Inf. Comput. Sci., 44, 1193-1201 (2004)
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2. |
Structural Interpretation of Topological Index 1: External Factor Variable Connectivity Index (EFVCI)
Q. N. Hu, Y. Z. Liang, X. L. Peng, H. Yin and K.T. Fang
J. Chem. Inf. Comput. Sci., 44, 437-446 (2004)
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3. |
Interrelationship of Major Topological Indices Evidenced by Clustering
S. C. Basak, B. D. Gute and A. T. Balaban
Croat. Chem. Acta, 77, 331-344 (2004)
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4. |
The Signature Molecular Descriptor 2:
Enumerating Molecules from Their Extended Valence Sequences
J.L. Faulon, D. P. Visco and R. S. Pophale
J. Chem. Inf. Comput. Sci., 43, 707-720 (2003)
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5. |
The Signature Molecular Descriptor 1:
Using Extended Valence Sequences in QSR and QSPR Studies
J.L. Faulon, D. P. Visco and R. S. Pophale
J. Chem. Inf. Comput. Sci., 43, 707-720 (2003)
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6. |
The Meaning of Molecular Connectivity: A Bimolecular Accessibility Model
L.B. Kier and L.H. Hall
Croatia Chemica Acta, 75, 371-382 (2002)
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7. |
Overall Connectivity - A Next Generation Molecular Connectivity
D. Bonchev
J. Molec. Graph. Model., 20, 65-75 (2001)
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8. |
The Connectivity Index After 25
M. Randic
J. Mol. Graph. Model., 20, 19-35 (2001)
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9. |
Molecular Connectivity: Intermolecular Accessibility and Encounter Simulation
L.B. Kier and L.H. Hall
J. Mol. Graph. Model., 20, 4-18 (2001)
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10. |
The Development of Molecular Connectivity: Issues in the Representation of Molecular Structure
L.H. Hall and L.B. Kier
J. Mol. Graph. Model., 20, 76-83 (2001)
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11. |
Novel Variable Selection Quantitative Structure-Property Relations
Approach Based on the k-Nearest Neighbor Principle
W. Zheng and A. Tropsha
J. Chem. Inf. Comput. Sci., 40, 185-194 (2000)
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12. |
Intermolecular Accessibility: The Meaning of Molecular Connectivity
L.B. Kier and L.H. Hall
J. Chem. Inf. Comput. Sci., 40, 792-794 (2000)
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13. |
Edge-Connectivity Indices in QSPR-QSAR Studies 2:
Accounting for Long-Range Bond Contributions
E. Estrada
J. Chem. Inf. Comput. Sci., 39, 1042-1048 (1999)
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14. |
On Characterizing of the CC Double Bond in Alkenes
M. Randic and M. Pompe
SAR and QSAR Environ. Sci., 11, 451-471 (1999)
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15. |
Database Organization and Similarity Searching with E-State Indices
L.B. Kier and L.H. Hall
in Symposium on Computer Methods for Structure Representation
Kluwer Publishing Co., Amsterdam, The Netherlands
in press 2001 as "The Basis for Molecular Structure Space Definition and Structure Similarity"
J. Chem. Inf. Comput. Sci., 40, 784-791 (2000)
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16. |
Why is the Topological Approach in Chemistry So Successful?
H. Bogel, J. Dettermann and M. Randic
Croat. Chem. Acta. 70, 827-840 (1997)
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17. |
Mathematics as a Basis for Chemistry
G.W.A. Milne
J. Chem Inf. Comput. Sci., 37, 639-644 (1997)
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18. |
The E-State as an Extended Free Valence
L.B. Kier and L.H. Hall
J. Chem. Inf. Comput. Sci., 37, 548-552 (1997)
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19. |
The E-State Fields. Application to 3D QSAR
G.E. Kellogg, L.B. Kier, P. Gaillard and L.H. Hall
J. Comp. Aid. Molec. Des., 10, 513-520 (1996)
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20. |
Modeling with Special Descriptors Derived from a Medium-Sized Set of Connectivity Indices
L. Pogliani
J. Phys. Chem., 100, 18065-18077 (1996)
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21. |
A Bond Flexibility Index Derived from the Constitution of Molecules
C.W. von der Lieth, K Stumpf-Nothof and U. Prior
J. Chem. Inf. Comput. Sci., 36, 711-716 (1996)
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22. |
Molecular Modeling by Linear Combination of Connectivity Indices
L. Pogliani
J. Phys. Chem., 99, 925-937 (1995)
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23. |
Electrotopological State Indices for Atom Types:
A Novel Combination of Electronic, Topological and Valence State Information
L. H. Hall and L. B. Kier
J. Chem. Inf. Comput. Sci., 35, 1039-1045 (1995)
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24. |
Degree Set Generation for Chemical Graphs
L.H. Hall and J.B. Fisk
J. Chem. Inf. Comput. Sci., 34, 1184- 1189 (1994)
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25. |
Molecular Modeling by Linear Combination of Connectivity Indices
L. Pogliani
J. Phys. Chem., 99, 925-937 (1995)
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26. |
Sensitivity of Topological Indices to Methyl Group Branching in Octanes and Azulenes,
or What Does a Topological Index Mean?
E.C. Kirby
J. Chem. Inf. Comput. Sci., 34, 1030-1035.
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27. |
Response Surface Analysis of Bioconcentration by Chlorinated Organics
Using Molecular Connectivity
L.H. Hall and David Stewart
SAR and QSAR Environ. Res., 2, 181-191 (1994)
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28. |
The Generation of Molecular Structures for a Graph-Based Equation
L.B. Kier and L.H. Hall
Quant. Struct.-Act. Relat., 12, 383-388 (1994)
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29. |
Inverse Problem in (QSAR/QSPR) Studies for the Case of Topological
Indices Characterizing Molecular Shape
M. Skvortsova, I. I. Baskin, O. Slovkhotova, A. A. Palyulin and N. Zefirov
J. Chem. Inf. Comput. Sci., 33, 630-634 (1994)
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30. |
Traditional Topological Indices vs Electronic, Geometric, and Combined
Molecular Descriptors in QSAR/QSPR Research
A.R. Katritzky and E. Gordeeva
J. Chem. Inf. Comput. Sci., 33, 835-857 (1993)
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31. |
Design of Molecules from Quantitative Structure-Activity Relationship Models III:
Role of Higher Order Path Counts: Path Three
L.H. Hall, L.B. Kier and Robert S. Dailey
J. Chem. Inf. Comput. Sci., 33, 598-603 (1993)
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32. |
Design of Molecules from Quantitative Structure-Activity Relationship Models II:
Derivation and Proof of Information Transfer Relating Equations
L.H. Hall, L.B. Kier and J. W. Frazer
J. Chem. Inf. Comput. Sci., 33, 148-152 (1993)
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33. |
Design of Molecules from Quantitative Structure-Activity Relationship Models I:
Information Transfer between Path and Vertex Degree Counts
L.B. Kier, L.H. Hall and J. W. Frazer
J. Chem. Inf. Comput. Sci., 33, 143-147 (1993)
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34. |
A Differential Molecular Connectivity Index
L.B. Kier and L.H. Hall
Quant. Struct. Act. Relat., 10, 134-140 (1991)
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35. |
The Molecular Connectivity of Non-sigma Electrons
L.B. Kier and L.H. Hall
Reports Theoret. Chem., 1, 121 (1990)
|
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36. |
An Electrotopological State Index for Atoms in Molecules
L.B. Kier and L.H. Hall
Pharm. Res., 7, 801-807 (1990)
|
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37. |
Determination of Topological Equivalence in Molecular Graphs from the Topological State
L.H. Hall and L.B. Kier
Quant. Struct. Act. Relat., 9, 115-131 (1990)
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38. |
Differential Molecular Connectivity in Database Fragment Searching
L.B. Kier and L.H. Hall
Pharm. Res., 6, 497-500 (1989)
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39. |
Use of Molecular Connectivity Indices to Estimate Soil
Sorption Coefficients for Organic Chemicals
D. Bahnick and W. Doucette
Chemosphere, 17, 1703-1715 (1988)
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