Electrotopological state atom (E-State) index in drug design, QSAR, property prediction and toxicity assessment

Current Computer-Aided Drug Design

Volumn 8, Issue 2, 2012, Pages 135-158

  Roy, Kunal ^a   Mitra, Indrani ^a  

^a JADAVPUR UNIVERSITY   (India)

Author keywords

0D 4D descriptors; E state indices; QSAR; QSPR; QSTR

Indexed keywords

COMPUTATIONAL CHEMISTRY; ENCODING (SYMBOLS); REGRESSION ANALYSIS; STRUCTURAL PROPERTIES; TOPOLOGY; TOXICITY;

0D-4D DESCRIPTOR; DESCRIPTORS; DRUG DESIGN; ELECTROTOPOLOGICAL STATE ATOM INDEX; MOLECULAR FRAGMENTS; QSAR; QSAR/QSPR; QSPR; QSTR; STRUCTURAL FRAGMENTS;

MOLECULES;

7ALPHA HALOGEN CORICOSTEROID; ADRENERGIC RECEPTOR BLOCKING AGENT; ANTIANDROGEN; ANTIINFLAMMATORY AGENT; ANTIMALARIAL AGENT; ANTINEOPLASTIC AGENT; ANTIOXIDANT; ANTITHYROID AGENT; BENZODIAZEPINE DERIVATIVE; CORTICOSTEROID; DIHYDROQINGHAO SU DERIVATIVE; GESTAGEN; HYDROYPHENYLUREA; IODINE; N (7 INDOLYL)BENZENESULFONAMIDE DERIVATIVE; PROTEINASE INHIBITOR; RNA DIRECTED DNA POLYMERASE INHIBITOR; STEROID; SULFONAMIDE; THIOUREA; THIOURYLENE; UNCLASSIFIED DRUG;

ADRENERGIC ACTIVITY; ANTIINFLAMMATORY ACTIVITY; ANTIMALARIAL ACTIVITY; ANTINEOPLASTIC ACTIVITY; ANTIOXIDANT ACTIVITY; ANTIVIRAL ACTIVITY; ARTICLE; BINDING AFFINITY; BLOOD BRAIN BARRIER; CHEMICAL STRUCTURE; COMBUSTION; DRUG DESIGN; DRUG STRUCTURE; ELECTRONICS; ELECTROTOPOLOGY STATE ATOM INDEX; ENTHALPY; HUMAN; IN VIVO STUDY; NONHUMAN; PARAMETERS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; QUANTITATIVE STRUCTURE TOXICITY RELATION; STRUCTURE ACTIVITY RELATION; TEMPERATURE; VAPORIZATION;

EID: 84861180195     PISSN: 15734099     EISSN: 18756697     Source Type: Journal    
DOI: 10.2174/157340912800492366     Document Type: Article

References (211)

1. Jurs, P.C.; Stouch, T.R.; Czerwinski, M.; Narvaez, J.N. Computerassisted studies of molecular structure biological activity relationships. J. Chem. Inf. Comput. Sci., 1985, 25, 296-308.
2. Franke, R. Theoretical Drug Design Methods, Elsevier: Amsterdam, 1984.
3. Gonzalez, M.P.; Teran, C.; Saiz-Urra, L.; Teijeira, M. Variable selection methods in QSAR: an overview. Curr. Top. Med. Chem., 2008, 8, 1606-1627.
4. Helguera, A.M.; Combes, R.D.; Gonzalez, M.P.; Cordeiro, M.N. Applications of 2D descriptors in drug design: a DRAGON tale. Curr. Top. Med. Chem., 2008, 8, 1628-1655.
5. Kar, S.; Roy, K. Predictive toxicology using QSAR: A perspective. J. Indian Chem. Soc., 2010, 87, 1455-1515.
6. Todeschini, R.; Consonni, V. Handbook of Molecular Descriptors, Wiley-VCH: Weinheim, 2000.
7. Roy, K.; Ghosh, G. Introduction of extended topochemical atom (ETA) indices in the valence electron mobile (VEM) environment as tools for QSAR/QSPR studies. Internet Electron. J. Mol. Des., 2003, 2, 599-620.
8. Broto, P.; Moreau, G.; Vandycke, C. Molecular structures: perception, autocorrelation descriptors and SAR studies. Eur. J. Med. Chem.-Chim. Ther., 1984, 19, 71-78.
9. Wold, S.; Geladi, P.; Esbensen, K.; Ohman, J. Multi-way Principal Components and PLS-Analysis. J. Chemom., 1987, 1, 41.
10. Kier, L.B. In: Physical Chemical Properties of Drugs, Yalkowsky, S.H.; Sinkula, A.A.; Valvani, S.C., Eds.; Marcel Dekker: New York, 1980; pp. 277.
11. Kier, L.B.; Hall, L.H. Molecular Connectivity in Structure Activity Analysis, John Wiley: London, 1986.
12. Hall, L.H.; Mohney, B.; Kier, L.B. The electrotopological state: An atom index for QSAR. Quant. Struc.-Act. Relat., 1991, 10, 43-51.
13. Kellogg, G.E.; Kier, L.B.; Gaillard, P.; Hall, L.H. E-state fields: Applications to 3D QSAR. J. Comput. Aided Mol. Des., 1996, 10, 513-520.
14. Ivanciuc, O. In: Molecular Drug Properties. Measurement and Prediction, Mannhold, R., Ed.; Wiley-VCH: Weinheim, 2008; pp. 85-109.
15. Kier, L.B. My Journey through structure: The structure of my journey. Internet Electron. J. Mol. Des., 2006, 5, 181-191.
16. Kier, L.B.; Hall, L.H. Atom description in QSAR models: development and use of an atom level index. Adv. Drug Res., 1992, 22, 1-38.
17. Kier, L.B.; Hall, L.H. In: Topological Indices and Related Descriptors in QSAR and QSPR, Devillers, J.; Balaban, A.T., Eds.; Gordon and Breach Science Publishers: Amsterdam, 1999.
18. Kier, L.B.; Hall, L.H. Derivation and significance of valence molecular connectivity. J. Pharm. Sci., 1981, 70, 583-589.
19. Hall, L.H.; Kier, L.B. Electrotopological state indices for atom types: A novel combination of electronic, topological, and valence state information. J. Chem. Inf. Comput. Sci., 1995, 35, 1039-1045.
20. Torrens, F. Structural, chemical topological, electrotopological and electronic structure hypotheses. Comb. Chem. High Throughput Screen., 2003, 6, 801-809.
21. Kier, L. B.; Hall, L. H. In: Advances in Drug Design, Testa, B., Ed.; Academic Press: London, 1992; Vol. 22.
22. Kier, L.B.; Hall, L.H. An electrotopological state index for atoms in molecules. Pharm. Res., 1990, 7, 801-807.
23. Hall, L.H.; Mohney, B.K.; Kier, L.B. The electrotopological state: structure information at the atomic level for molecular graphs. J. Chem. Inf. Comput. Sci., 1991, 31, 76-82.
24. Hall, L.H.; Kier, L.B. An index of electrotopological state for atoms in molecules. J. Math Chem., 1991, 7, 229-241
25. Kier, L.B.; Hall, L.H. An electrotopological-state index for atoms in molecules. Pharm. Res., 1990, 7, 801-807.
26. Kier, L. B.; Hall, L. H. In: QSAR in Design of Bioactive Compounds, A Telesymposium, Biaggi, A., Ed.; J. R. Prous Publishers: Spain, 1992.
27. Hall, L.H.; Mohney, B.K.; Kier, L.B. Comparison of electrotopological state indices with molecular orbital parameters: Inhibition of MAO by hydrazides. Quant. Struct.-Act. Relat., 1993, 12, 44-48.
28. Hall, L.H.; Kier, L.B. Binding of salicylamides: QSAR analysis with electrotopological state indexes. Med. Res. Rev., 1992, 2, 497-502
29. http://www.molconn.com/products.html
30. Cerius2 Version 4.10. Accelrys Inc.: San Diego, CA, USA, 2005.
31. DRAGON version 6 a software is offered by TALETE SRL, Italy; the software is available at http://www.talete.mi.it/products/dragon_description.htm
32. Yap, C.W. PaDEL-Descriptor: An open source software to calculate molecular descriptors and fingerprints. J. Comput. Chem., 2011, 32, 1466-1474.
33. Abou-Shaaban, R.R.A.; Al-Khamees, H.A.; Abou-Auda, H.S.; Simonelli, A.P. Atom level electrotopological state indexes in QSAR: Designing and testing antithyroid agents. Pharm. Res., 1996, 13, 129-136.
34. Gregorio, C.D.; Kier, L.B.; Hall, L.H. QSAR modeling with the electrotopological state indices: Corticosteroids. J. Comput. Aided Mol. Des., 1998, 12, 557-561,
35. Roy, K.; De, A.U.; Sengupta, C. QSAR with electrotopological state atom index: Antiadrenergic activity of N,N-dimethyl-2-bromo-2-phenylethylamines. Indian J. Chem., 1999, 38B, 942-949.
36. Unger, S.H.; Hansch, C. Model building in structure-activity relations. Reexamination of adrenergic blocking activity of. beta.-halo-.beta.-arylalkylamines. J. Med. Chem., 1973, 16, 745-749.
37. Griffith, R.K.; Johnson, E.A. In: Principles of Medicinal Chemistry, Foye, W.O.; Lemke, T.L.; Williams, D.A., Eds.; B I Waverly Pvt Ltd: New Delhi, 1995; pp. 345-365.
38. Roy, K.; Pal, D.K.; Sengupta, C. Hansch analysis of antimalarial cyclic peroxy ketals with physicochemical and electrotopological parameters. Drug Des. Discov., 2000, 17, 183-190.
39. Tang, W.; Eisenbrand, G. Chinese Drugs of Plant Origin, Springer-Verlag: Berlin, 1992.
40. Roy, K.; Pal, D.K.; Saha, A.; Sengupta, C. QSAR with electrotopological state atom index: Part II. Antimalarial activity of dihydroqinghaosu derivatives. Indian J. Chem., 2001, 40B, 587-595
41. Buss, A.D.; Waigh, R.D. In: Burger's Medicinal Chemistry and Drug Discovery, Wolff, M.E., Ed.; John Wiley & Sons: New York, 1995.
42. Tang, W.; Eisenbrand, G. Chinese Drugs of Plant Origin, Springer-Verlag: Berlin, 1992.
43. Klayman, D.L. Qinghaosu (artemisinin): an antimalarial drug from China. Science, 1985, 228, 1049-1055.
44. Tani, S.; Fukamiya, N.; Kiyokawa, H.; Musallam, H.A.; Pick, R.O.; Lee, K.H. Antimalarial agents. 1. alpha.-Santonin-derived cyclic peroxide as potential antimalarial agent. J. Med. Chem., 1985, 28, 1743-1744.
45. Kepler, J.A.; Philip, A.; Lee, Y.W.; Morey, M.C.; Carroll F.I. 1,2,4-Trioxanes as potential antimalarial agents. J. Med. Chem., 1988, 31, 713-716.
46. Jiang, H.L.; Chen, K.X.; Wang, H.W.; Tang, Y.; Chen, J.Z.; Ji, R.Y. 3D-QSAR study on ether and ester analogs of artemisinin with comparative molecular field analysis. Acta. Pharmacologica. Sinica., 1994, 15, 481-487.
47. Roy, K.; Pal, D.K.; Sengupta, C. QSAR of antineoplastics V: exploration of receptor interaction sites of antitumor N-(7-Indolyl)benzenesulfonamides targeting G1 phase using electrotopological state atom index. Drug Des. Discov., 2001, 17, 207-218.
48. Roy, K.; Pal, D.K.; De, A.U.; Sengupta, C. QSAR of antineoplastics IV: Hansch analysis of N-(7-indolyl)benzenesulfonamides against KB human nasopharynx carcinoma, colon 38 murine adenocarcinoma and P388 murine leukemia cell lines. Drug Des. Discov., 2001, 17, 199-206.
49. Saha, A.; Roy, K.; De, K.; Sengupta, C. QSAR with electrotopological state atom index. Part 3. Receptor binding affinity of estrogens and non-steroidal estrogen analogs. J. Indian Chem. Soc., 2001, 78, 92-97.
50. Martucci, C.; Fishman, J. Uterine estrogen receptor binding of catecholestrogens and of estetrol (1,3,5(10)-estratriene-3,15alpha,16alpha,17beta-tetrol). Steroids, 1976, 27, 325-333.
51. Heiman, D.F.; Senderoff, S.G.; Katzenellenbogen, J.A.; Neeley, R.J. Estrogen receptor-based imaging agents. 1. Synthesis and receptor binding affinity of some aromatic and D-ring halogenated estrogens. J. Med. Chem., 1980, 23, 994-1002.
52. Tong, W.; Perkins, R.; Strelitz, R.; Collantes, E.R.; Keenan, S.; Welsh, W.J.; Branham, W.S.; Sheehan, D.M. Quantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: predictions across species. Environ. Health Perspect., 1997, 105, 1116-1124.
53. Chan, L.; O'Malley, B.W. mechanism of action of the sex steroid hormones. N. Engl. J. Med., 1976, 294, 1322-1328.
54. Jordan, V.C.; Mittal, S.; Gosden, B.; Koch, R.; Lieberman, M.E. Structure-activity relationships of estrogens. Environ. Health Perspect., 1985, 61, 97-110.
55. Huuskonen, J. QSAR modeling with the electrotopological state: TIBO derivatives. J. Chem. Inf. Comput. Sci., 2001, 41, 425-429.
56. Sapre, N.S.; Pancholi, N.; Gupta, S.; Sapre, N. Computational modeling of tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone derivatives: An atomistic drug design approach using Kier-Hall electrotopological state (E-state) indices. J. Comput. Chem., 2008, 29, 1699-1706.
57. Gupta, S.P.; Garg, R. Quantitative structure-activity relationship studies on anti-HIV-1 TIBO derivatives as inhibitors of viral reverse transcriptase. J. Enzyme. Inhib., 1996, 11, 23-32.
58. Sapre, N.S.; Pancholi, N.; Gupta, S. Computational modeling of substitution effect on HIV-1 non-nucleoside reverse transcriptase inhibitors with Kier-Hall electrotopological state (E-state) indices. Internet Electron. J. Mol. Des., 2008, 7, 55-67.
59. Maw H.H.; Hall, L.H. E-state modeling of HIV-1 protease inhibitor binding independent of 3D information. J. Chem. Inf. Comput. Sci., 2002, 42, 290-298.
60. Saha, A.; Roy, K.; De, K.; Sengupta, C. QSAR with electrotopological state atom index: part IV.-receptor binding affinity of progestagens. Indian J. Chem., 2002, 41B, 1268-1275.
61. Juchem, M.; Pollow, K. Binding of oral contraceptive progestogens to serum proteins and cytoplasmic receptor. Am. J. Obstet. Gynecol., 1990, 163, 2171-2183.
62. Bergink, E.W.; Loonen, P.B.; Kloosterboer, H.J. Receptor binding of allylestrenol, a progestagen of the 19-nortestosterone series without androgenic properties. J. Steroid Biochem., 1985, 23, 165-168
63. Duax, W.L.; Griffin, J.F.; Weeks, C.M.; Wawrzak, Z. The mechanism of action of steroid antagonists: insights from crystallographic studies. J. Steroid Biochem., 1988, 31, 481-492
64. Kohler, G.; Goretzlehner, G. New progestational hormones. Zentralbl. Gynakol., 1988,110, 801-808.
65. Runnebaum, B.; Rabe, T. New progestins in oral hormonal contraceptives. Arch. Gynecol. Obstet., 1989, 245, 1000-1005.
66. De, K.; Roy, K.; Saha, A.; Sengupta, C. QSAR with electrotopological state atom index. Part V. Anti-inflammatory activity of 7α-halogenocorticosteroids and their derivatives. J. Indian Chem. Soc., 2002, 79, 513-519.
67. Roy, K.; De, A.U.; Sengupta, C. QSAR with electrotopological state atom index: human factor Xa inhibitor N2-aroylanthranilamides. Drug Des. Discov., 2002, 18, 33-41
68. Roy, K.; De, A.U.; Sengupta, C. QSAR of human factor Xa inhibitor N2-aroylanthranilamides using principal component factor analysis. Drug Des. Discov., 2002, 18, 23-31
69. Yee, Y.K.; Tebbe, A.L.; Linebarger, J.H.; Beight, D.W.; Craft, T.J.; Gifford-Moore, D.; Goodson, T. Jr.; Herron, D.K.; Klimkowski, V.J.; Kyle, J.A.; Sawyer, J.S.; Smith, G.F.; Tinsley, J.M.; Towner, R.D.; Weir, L.; Wiley, M.R. N2-aroylanthranilamide inhibitors of human factor Xa. J. Med. Chem., 2000, 43, 873-882.
70. Rose, K.; Hall, L.H. Modeling blood-brain barrier partitioning using the electrotopological state. J. Chem. Inf. Comput. Sci., 2002, 42, 651-666.
71. Debnath, B.; Samanta, S.; Naskar, S.K.; Roy, K.; Jha, T. QSAR study on the affinity of some arylpiperazines towards the 5-HT1A/α1-adrenergic receptor using the E-state index. Bioorg. Med.Chem. Lett., 2003, 13, 2837-2842.
72. Hall, L.M.; Hall, L.H.; Kier, L.B. Modeling drug albumin binding affinity with E-state topological structure representation. J. Chem. Inf. Comput. Sci., 2003, 43, 2120-2128.
73. Kier, L.B.; Hall, L.H. Molecular Structure Description: The Electrotopological State, Academic Press: San Diego, 1999.
74. Kier, L.B.; Hall, L.H. Inhibition of salicylamide binding: An electrotopological state analysis. Med. Chem. Res., 1992, 2, 497-502.
75. Gough, J.D.; Hall, L.H. QSAR models of the antileukemic potency of carboquinones: Electrotopological state and chi indices. J. Chem. Inf. Comput. Sci., 1999, 39, 356-361.
76. Huuskonen, J. Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology. J. Chem. Inf. Comput. Sci., 2000, 40, 773-777.
77. Huuskonen, J. QSAR Modeling with the electrotopological state: TIBO derivatives. J. Chem. Inf. Comput. Sci., 2001, 41, 425-429.
78. Pantakar, S.J.; Jurs, P.C. Prediction of IC50 values for ACAT inhibitors from molecular structure. J. Chem. Inf. Comput. Sci., 2000, 40, 706-723.
79. Gozalbes, R.; Galvez, J.; Garcia-Domenech, R.; Derouin, F. Molecular search of new active drugs against Toxoplasma gondii. SAR QSAR Environ. Res., 1999, 10, 47-60.
80. Hall, L.H.; Mohney, B.K.; Kier, L.B. Comparison of electrotopological state indexes with molecular orbital parameters: Inhibition of MAO by hydrazides. Quant. Struct.-Act. Relat., 1993, 12, 44-48.
81. Hall, L.H.; Kier, L.B. Electrotopological state indices for atom types: A novel combination of electronic, topological and valence state information. J. Chem. Inf. Comput. Sci., 1995, 35, 1039-1045.
82. Maw, H.H.; Hall, L.H. E-state modeling of dopamine transporter binding. validation of model for a small data set. J. Chem. Inf. Comput. Sci., 2000, 40, 1270-1275.
83. Maw, H.H.; Hall, L.H. E-state modeling of corticosteroid binding affinity. Validation of model for a small data set. J. Chem. Inf. Comput. Sci., 2001, 41, 1248-1254.
84. Debnath, B.; Gayen, S.; Basu, A.; Srikanth, K.; Jha, T. Quantitative structure-activity relationship study on some benzodiazepine derivatives as anti-Alzheimer agents. J. Mol. Model., 2004, 10, 328-334.
85. Mukherjee, S.; Saha A.; Roy, K. QSAR of estrogen receptor modulators: exploring selectivity requirements for ERα vs ERβ binding of tetrahydroisoquinoline derivatives using E-state and physicochemical parameters. Bioorg. Med. Chem. Lett., 2005, 5, 957-961.
86. Chakraborty, S.; Sengupta C.; Roy, K. Comparative QSAR modeling of COX-2 inhibitor 1,2-diarylimidazoles using E-state and physicochemical parameters. Indian J. Biochem. Biophys., 2007, 44, 169-175.
87. Hall, L.H.; Story, C.T. Boiling point and critical temperature of a heterogeneous data set: QSAR with atom type electrotopological state indices using artificial neural networks. J. Chem. Inf. Comput. Sci., 1996, 36, 1004-1014.
88. Marino, D.J.G.; Peruzzo, P.J.; Krenkel, G.; Castro, E.A. QSPR modeling of heat of formation and heat of vaporization of aliphatic ketones by means of electrotopological indices. Chem. Phys. Lett., 2003, 369, 325-334.
89. Chiu, T.L.; So, S.S. Development of neural network QSPR models for hansch substituent constants. 1. method and validations, J. Chem. Inf. Comput. Sci., 2004, 44, 147-153.
90. Cash, G.G.; Hartigan, S.; Tunkel, J. Normal boiling points of haloalkanes from electrotopological state indices. Environ. Toxicol. Pharmacol., 2008, 90, 1073-1089.
91. Pan, Y.; Jiang, J.; Wang, R.; Cao, H.; Zhao, J. Prediction of autoignition temperatures of hydrocarbons by neural network based on atom-type electrotopological-state indices. J. Haz. Mat., 2008, 157, 510-517.
92. Chang-Jun, F.; Wei-Hua, Y.; Lai-Long, M. Estimation and prediction of bioconcentration factors of non-ionic organic chemicals in fish by electrotopological state indices and structural parameter. Chinese J. Struct. Chem., 2008, 27, 575-587.
93. Kier, L.B.; Hall, L.H. Molecular Connectivity in Structure-activity Analysis, Research Studies Press: England, 1986.
94. Wang, R.; Jiang, J.; Pan, Y.; Cao, H.; Cui, Y. Prediction of impact sensitivity of nitro energetic compounds by neural network based on electrotopological-state indices. J. Haz. Mat., 2009, 166, 155-186.
95. Cao, H.Y.; Jiang, J.C.; Pan, Y.; Wang, R.; Cui, Y. Prediction of the net heat of combustion of organic compounds based on atom-type electrotopological state indices. J. Loss Prev. Process Ind., 2009, 22, 222-227.
96. Ray, S.; Roy, P.P.; Sengupta, C.; Roy, K. Exploring QSAR of hydroxyphenylureas as antioxidants using physicochemical and electrotopological state atom parameters. Mol. Simul., 2010, 36, 484-492.
97. Cash, G.G. Prediction of the genotoxicity of aromatic and heteroaromatic amines using electrotopological state indices. Mutat. Res., 2001, 491, 31-37.
98. Huuskonen, J. QSAR modeling with the electrotopological state indices: predicting the toxicity of organic chemicals. Chemosphere, 2003, 50, 949-953.
99. Rose, K.; Hall, L.H. E-state modeling of fish toxicity independent of 3D structure information. SAR QSAR Environ. Res., 2003, 14, 113-129.
100. Contrera, J.F.; Matthews, E.J.; Kruhlak, N.L.; Benz, R.D. In silico screening of chemicals for bacterial mutagenicity using electrotopological E-state indices and MDL QSAR software. Regul. Toxicol. Pharm., 2005, 43, 313-323.
101. Li, J.; Mei, H.; Yang, L.; Wang, Q.; Yan, N.; Liu, L.; Sun, J.Y.; Xie, J.A. In: Seventh International Conference on Fuzzy Systems and Knowledge Discovery, FSKD 2010, Yantai, China, August 10-12, 2010; Li, M.; Liang, Q.; Wang, L.; Song, Y., Eds.; pp. 2182-2185.
102. Hall, L.H.; Hall, L.M. QSAR Modeling based on structureinformation for properties of interest in human health. SAR QSAR Environ. Res., 2005, 16, 13-41.
103. Cash, G.G.; Anderson, B.; Mayo, K.; Bogaczyk, S.; Tunkel, J. Predicting genotoxicity of aromatic and heteroaromatic amines using electrotopological state indices. Mutat. Res., 2005, 585, 170-183.
104. Pyka, A. Application of electrotopological states in QSRR and QSAR analysis of isomeric methylphenols separated by RP-TLC. J. Planar Chromatogr., 2008, 21, 205-208.
105. Sivakumar, P.M.; Iyer, G.; Doble, M. QSAR studies on substituted 3-or 4-phenyl-1,8-naphthyridine derivatives as antimicrobial agents. Med. Chem. Res., 2011 (accepted). DOI 10.1007/s00044-011-9564-x
106. Prajapati, K.; Singh, S.; Pathak, A.K.; Mehta, P. QSAR analysis on some 8-methoxy quinoline derivatives as H37RV (MTB) inhibitors. Int. J. Chem. Tech. Res., 2011, 3, 408-422.
107. Roy, P.P.; Roy, K. Molecular docking and QSAR studies of aromatase inhibitor androstenedione derivatives. J. Pharm. Pharmacol., 2010, 62, 1717-1728.
108. Yu, Y.; Su, R.; Wang, L.; Qi, W.; He Z. Comparative QSAR modeling of antitumor activity of ARC-111 analogues using stepwise MLR, PLS, and ANN techniques. Med. Chem. Res., 2010, 19, 1233-1244.
109. Misra, M.; Shi, Q.; Ye, X.; Gruszecka-Kowalik, E.; Bu, W.; Liu, Z.; Schweri, M.M.; Deutsch, H.M.; Venanzi C.A. Quantitative structure-activity relationship studies of threo-methylphenidate analogs. Bioorg. Med. Chem., 2010, 18, 7221-7238.
110. Wang, L.; Liu, X.; Shan, Z.; Shi, L. Using electrotopological state indices to model the depuration rates of polychlorinated biphenyls in mussels of Elliptio complanata. J. Environ. Sci., 2010, 22, 1544-1550.
111. Roy, P.P.; Roy, K. Docking and 3D-QSAR studies of diverse classes of human aromatase (CYP19) inhibitors. J. Mol. Model., 2010, 16, 1597-1616.
112. Adhikari, N.; Maiti, M.K.; Jha, T. Exploring structural requirements of 1-N-substituted thiocarbamoyl-3-phenyl-2-pyrazolines as antiamoebic agents using comparative QSAR modeling. Bioorg. Med. Chem. Lett., 2010, 20, 4021-4026.
113. Jain, P.; Patel, K.; Tanwar, O.; Patel, P.; Jain, A.; Baghel, R.R.; Sahu, P.; Trivedi, P. 2D-QSAR of oxadiazolyl ketones as DPP-IV inhibitors. Int. J. Chem. Tech. Res., 2010, 2, 1473-1479.
114. Halder, A.K.; Adhikary, N.; Maity, M.K.; Jha, T. Synthesis, pharmacological activity and comparative QSAR modeling of 1,5-N,N0-substituted-2-(substituted naphthalenesulphonyl) glutamamides as possible anticancer agents. Eur. J. Med. Chem., 2010, 45, 1760-1771.
115. Paliwal, S.K.; Singh, S.; Kumari, S.; Siddiqui, A.A.; Paliwel, S.K. QSAR studies of imidazo (1,5-a) quinoxalines amides, carbamates and ureas as potent GABA modulators. Indian J. Chem., 2010, 49B, 554-560.
116. Adhikary, N.; Maity, M.K.; Jha, T. Predictive comparative QSAR modelling of (phenylpiperazinyl-alkyl) oxindoles as selective 5-HT1A antagonists by stepwise regression, PCRA, FA-MLR and PLS techniques. Eur. J. Med. Chem., 2010, 45, 1119-1127.
117. Adhikary, N.; Maity, M.K.; Jha, T. Predictive comparative QSAR modeling of 4-pyridones as potent antimalarials. Internet Electron. J. Mol. Des., 2010, 9, 1-19.
118. Mungalpara, Ji.; Pandey, A.; Jain, V.; Mohan, C.G. Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers. J. Mol. Model., 2010, 16, 629-644.
119. Rajappan, R.; Shingade, P.D.; Natarajan, R.; Jayaraman, V.K. Quantitative Structure-Property relationship (QSPR) prediction of liquid viscosities of pure organic compounds employing random forest regression. Ind. Eng. Chem. Res., 2009, 48, 9708-9712.
120. Naik, P.K.; Sindhura Singh T.; Singh, H. Quantitative structure- activity relationship (QSAR) for insecticides: development of predictive in vivo insecticide activity models. SAR QSAR Environ. Res., 2009, 20, 551-566.
121. Khan, A.K.R.; Sahu, V.K.; Singh, R.K.; Khan, S.A. Comparative QSTR study of saturated alcohols based on topological, constitutional, geometrical, and getaway descriptors. Med. Chem. Res., 2009, 18, 770-781.
122. Srivastava, M.; Singh, H.; Naik, P.K. Quantitative structure- activity relationship (QSAR) of artemisinin: the development of predictive in vivo antimalarial activity models. J. Chemometrics, 2009, 23, 618-635.
123. Zuguang, L.; Kexian, C.; Haiying, X.; Yan, W.; Fengqiang, D. Cluster analysis and QSAR study of some anti-hepatitis B virus agents comprising 4-aryl-6-chloro-quinolin-2-ones and 5-aryl-7-chloro-1,4-benzodiazepines. Chin. J. Chem., 2009, 27, 2352-2358.
124. Wang, G.; Li, Y.; Liu, X.; Wang, Y. understanding the aquatic toxicity of pesticide: Structure-activity relationship and molecular descriptors to distinguish the ratings of toxicity. QSAR Comb. Sci., 2009, 28, 1418-1431.
125. Nargotra, A.; Sharma, S.; Lal Koul, J.; Sangwan, P.L.; Khan, I.A.; Kumar, A.; Taneja, S.C.; Koul, S. Quantitative structure activity relationship (QSAR) of piperine analogs for bacterial NorA efflux pump inhibitors. Eur. J. Med. Chem., 2009, 44, 4128-4135.
126. Roy, P.P.; Roy, K. QSAR studies of CYP2D6 inhibitor aryloxypropanolamines using 2D and 3D descriptors. Chem. Biol. Drug Des., 2009, 73, 442-455.
127. Halder, A.K.; Adhikari, N.; Jha, T. Comparative QSAR modelling of 2-phenylindole-3-carbaldehyde derivatives as potential antimitotic agents. Bioorg. Med. Chem. Lett., 2009, 19, 1737-1739.
128. Kompany-Zareh, M. An improved QSPR study of the toxicity of aliphatic carboxylic acids using genetic algorithm. Med. Chem. Res., 2009, 18, 143-157.
129. Nargotra, A.; Koul, S.; Sharma, S.; Khan, I.A.; Kumar, A.; Thota, N.; Koul, J.L.; Taneja, S.C.; Qazi, G.N. Quantitative structureeactivity relationship (QSAR) of aryl alkenyl amides/imines for bacterial efflux pump inhibitors. Eur. J. Med. Chem., 2009, 44, 229-238.
130. Jha, T.; Samanta, S.; Basu, S.; Halder, A.K.; Adhikari, N.; Maiti, M.K. QSAR study on some orally active uracil derivatives as human gonadotropin-releasing-hormone receptor antagonists. Internet Electron. J. Mol. Des., 2008, 7, 234-250.
131. Marrero-Ponce, Y.; Castillo-Garit, J.A.; Castro E.A.; Torrens, F.; Rotondo, R. 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification. J. Math. Chem., 2008, 44, 755-786.
132. Pan, Y.; Jiang, J.; Wang, R.; Cao, H. Advantages of support vector machine in QSPR studies for predicting auto-ignition temperatures of organic compounds. Chemom. Intell. Lab. Syst., 2008, 92, 169-178.
133. Ray, S.; De, K.; Sengupta, C.; Roy, K. QSAR study of lipid peroxidation-inhibition potential of some phenolic antioxidants. Indian J. Biophys. Biochem., 2008, 45, 198-205.
134. Roy, K.; Roy, P.P.; Exploring QSARs for binding affinity of azoles with CYP2B and CYP3A enzymes using GFA and G⁄PLS techniques. Chem. Biol. Drug Des., 2008, 71, 464-473.
135. Panda, P.; Samanta, S.; Alam, S. M.; Basu, S.; Jha, T. QSAR for analogs of 1,5-N,N'-disubstituted-2-(substituted benzenesulphonyl) glutamamides as antitumor agents. Internet Electron. J. Mol. Des., 2007, 6, 280-301.
136. Gunturi, S.B.; Narayanan, R. In silico ADME modeling 3: Computational models to predict human intestinal absorption using sphere exclusion and kNN QSAR methods. QSAR Comb. Sci., 2007, 26, 653-668.
137. Varnek, A.; Kireeva, N.; Tetko, I.V.; Baskin, I.I.; Solovev, V.P. Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points? J. Chem. Inf. Model., 2007, 47, 1111-1122.
138. Dalai, M.K.; Leonard, J.T.; Roy, K. Exploring QSAR of peripheral benzodiazepine receptor binding affinity of 2-phenylpyrazolo [1,5-a]pyrimidin-3-yl-acetamides using topological and physicochemical descriptors. Indian J. Chem., 2006, 45B, 2497-2505.
139. Deswal, S.; Roy, N. Quantitative structure activity relationship studies of aryl heterocycle-based thrombin inhibitors. Eur. J. Med. Chem., 2006, 41, 1339-1346.
140. Roy, K.; Ghosh, G. QSTR with extended topochemical atom (ETA) indices 8.a QSAR for the inhibition of substituted phenols on germination rate of Cucumis sativus using chemometric tools. QSAR Comb. Sci., 2006, 25, 846-859.
141. Samanta, S.; Debnath, B.; Basu, A.; Gayen, S.; Srikanth, K.; Jha, T. Exploring QSAR on 3-aminopyrazoles as antitumor agents for their inhibitory activity of CDK2/cyclin A. Eur. J. Med. Chem., 2006, 41, 1190-1195.
142. Isayev, O.; Rasulev, B.; Gorb, L.; Leszczynski, J. Structure-toxicity relationships of nitroaromatic compounds. Mol. Divers., 2006, 10, 233-245.
143. Roy, K.; Sanyal, I. QSTR with extended topochemical atom indices. 7, QSAR of substituted benzenes to Saccharomyces cerevisiae. QSAR Comb. Sci., 2006, 25, 359-371.
144. Deswal, S.; Roy, N. Quantitative structure activity relationship of benzoxazinone derivatives as neuropeptide Y Y5 receptor antagonists. Eur. J. Med. Chem., 2006, 41, 552-557.
145. Choi, S.Y.; Shin, J.H.; Ryu, C.K.; Nam, K.Y.; No, K.T.; Choo, H.Y.P. The development of 3D-QSAR study and recursive partitioning of heterocyclic quinone derivatives with antifungal activity. Bioorg. Med. Chem., 2006, 14, 1608-1617.
146. Yap, C.W.; Li, Z.R.; Chen, Y.Z. Quantitative structure- pharmacokinetic relationships for drug clearance by using statistical learning methods. J. Mol. Graph. Model., 2006, 24, 383-395.
147. Tetko, I.V.; Solovev, V.P.; Antonov, A.V.; Yao, X.; Doucet, J.P.; Fan, B. Hoonakker, F.; Fourches, D.; Jost, P.; Lachiche, N.; Varnek, A. Benchmarking of linear and non-linear approaches for quantitative structure-property relationship studies of metal complexation with ionophores. J. Chem. Inf. Model., 2006, 46, 808-819.
148. Roy, K.; Ghosh, G. QSTR with extended topochemical atom (ETA) indices. VI. Acute toxicity of benzene derivatives to tadpoles (Rana japonica). J. Mol. Model., 2006, 12, 306-316.
149. Pyka, A.; Dołowy, M.; Gurak, D. Use of selected structural descriptors for evaluation of the lipophilicity of bile acids investigated by RP HPTLC. J. Planar Chromat., 2005, 18, 465-470.
150. Pyka, A.; Klimczok, W. Study of lipophilicity and application of selected structural descriptors in QSAR analysis of nicotinic acid derivatives. Investigations on RP18WF254 Plates. Part II. J. Planar Chromat., 2005, 18, 300-304.
151. Contrera, J.F.; MacLaughlina, P.; Hall, L.H.; Kier, L.B. QSAR modeling of carcinogenic risk using discriminant analysis and topological molecular descriptors. Curr. Drug Discov. Tech., 2005, 2, 55-67.
152. Narayanan, R.; Gunturi, S.B. In silico ADME modelling: prediction models for blood-brain barrier permeation using a systematic variable selection method. Bioorg. Med. Chem., 2005, 13, 3017-3028.
153. Chakraborty, S.; Sengupta, C.; Roy, K. Exploring selectivity requirements for COX-2 vs COX-1 binding of 2-(5-phenyl-pyrazol-1-yl)-5-methanesulfonylpyridines using topological and physicochemical parameters. Indian J. Biochem. Biophys., 2005, 42, 106-112.
154. Doytchinova, I.A.; Walshe, V.; Borrow, P.; Flower, D.R. Towards the chemometric dissection of peptide - HLA-A*0201 binding affinity: comparison of local and global QSAR models. J. Comput. Aided Mol. Des., 2005, 19, 203-212.
155. Mukherjee, S.; Mukherjee, A.; Saha, A. QSAR modeling on binding affinity of diverse estrogenic flavonoids: electronic, topological and spatial functions in quantitative approximation. J. Mol. Struc.: Theochem, 2005, 715, 85-90.
156. Roy, K.; Ghosh, G. QSTR with extended topochemical atom indices. Part 5: Modeling of the acute toxicity of phenylsulfonyl carboxylates to Vibrio fischeri using genetic function approximation. Bioorg. Med. Chem., 2005, 13, 1185-1194.
157. Nunez, M.B.; Maguna, F.P.; Okulik N.B.; Castro, E.A. QSAR modeling of the MAO inhibitory activity of xanthones derivatives. Bioorg. Med. Chem. Lett., 2004, 14, 5611-5617.
158. Pyka, A.; Dołowy, M. Application of structural descriptors for the evaluation of some physicochemical properties of selected bile salts. Acta Polo. Pharm.-Drug Res., 2004, 61, 407-4013.
159. Chakraborty, S.; Sengupta, C.; Roy, K. Exploring QSAR with Estate index: selectivity requirements for COX-2 vs COX-1 binding of terphenyl methyl sulfones and sulfonamides. Bioorg. Med. Chem. Lett., 2004, 14, 4665-4670.
160. Roy, K.; Ghosh, G. QSTR with extended topochemical atom indices. 4. Modeling of the acute toxicity of phenylsulfonyl carboxylates to Vibrio fischeri using principal component factor analysis and principal component regression analysis. QSAR Comb. Sci., 2004, 23, 526-535.
161. Sengupta, C.; Leonard J.T.; Roy, K. Exploring QSAR of melatonin receptor ligand benzofuran derivatives using E-state index. Bioorg. Med. Chem. Lett., 2004, 14, 3435-3439.
162. Gombar, V.K.; Polli, J.W.; Humphreys, J.E.; Wring, S.A.; Serabjit-Singh, C.S. Predicting P-glycoprotein substrates by a quantitative structure-activity relationship model. J. Pharm. Sci., 2004, 93, 957-968.
163. Macchiarulo, A.; Luca, L.D.; Costantino, G.; Barreca, M.L.; Gitto, R.; Pellicciari, R.; Chimirri, A. QSAR Study of anticonvulsant negative allosteric modulators of the AMPA receptor. J. Med. Chem., 2004, 47, 1860-1863.
164. Gayen, S.; Debnath, B.; Samanta, S.; Jha, T. QSAR study on some anti-HIV HEPT analogues using physicochemical and topological parameters. Bioorg. Med.l Chem., 2004, 12, 1493-1503.
165. Roy, K.; Leonard, J.T. QSAR modeling of HIV-1 reverse transcriptase inhibitor 2-amino-6-arylsulfonylbenzonitriles and congeners using molecular connectivity and E-state parameters. Bioorg. Med.Chem., 2004, 12, 745-754.
166. Peterangelo, S.C.; Seybold, P.G. Synergistic interactions among QSAR descriptors. Int. J. Quantum Chem., 2004, 96, 1-9.
167. Hall, L.H. A structure-information approach to the prediction of biological activities and properties. Chem. Biodiv., 2004, 1, 183-201.
168. Debnath, B.; Gayen, S.; Bhattacharya, S.; Samanta, S.; Jha, T. QSAR study on some pyridoacridine ascididemin analogues as anti-tumor agents. Bioorg. Med. Chem., 2003, 11, 5493-5499.
169. Maguna, F.P.; Nunez, M.B.; Okulik, N.B.; Castro, E.A. Improved QSAR analysis of the toxicity of aliphatic carboxylic acids. Russ. J. Gen. Chem., 2003, 73, 1792-1798.
170. Subramaniana, G.; Kitchen, D.B. Computational models to predict blood-brain barrier permeation and CNS activity. J. Comput.-Aided Mol. Des., 2003, 17, 643-664.
171. Glennon, R.A.; Daoud, M.K.; Dukat, M.; Teitler, M.; Herrick-Davis, K.; Purohit, A.; Syed, H. Arylguanidine and arylbiguanide binding at 5-HT3 serotonin receptors: A QSAR study. Bioorg. Med. Chem., 2003, 11, 4449-4454.
172. Gupta, S.P.; Kumar, D.; Kumaran, S. A Quantitative structure- activity relationship study of hydroxamate matrix metalloproteinase inhibitors derived from funtionalized 4-aminoprolines. Bioorg. Med. Chem., 2003, 11, 1975-1981.
173. Hall, L.M.; Hall, L.H.; Kier, L.B. QSAR modeling of β-lactam binding to human serum proteins. J. Comput.-Aided Mol. Des., 2003, 17, 103-118.
174. Kumar, D.; Gupta, S.P. A quantitative structure-activity relationship study on some matrix metalloproteinase and collagenase inhibitors. Bioorg. Med. Chem., 2003, 11, 421-426.
175. Selassie, C.D.; Mekapati, S.B.; Verma, R.P. QSAR: Then and now. Curr. Top. Med. Chem., 2002, 2, 1357-1379.
176. Beger, R.D.; Buzatu, D.A.; Wilkes, J.G.; Lay, J.O. Jr. Comparative structural connectivity spectra analysis (CoSCoSA) models of steroid binding to the corticosteroid binding globulin. J. Chem. Inf. Comput. Sci., 2002, 42, 1123-1131.
177. Grodnitzky, J.A.; Coats, J.R. QSAR evaluation of monoterpenoids' insecticidal activity. J. Agric. Food Chem., 2002, 50, 4576-4580.
178. 13C NMR quantitative spectrometric data-activity relationship (QSDAR) models of steroid binding to the corticosteroid binding globulin. J. Comput.-Aided Mol. Des., 2001, 15, 659-669.
179. Liu, S.S.; Yin, C.S.; Li, Z.L.; Cai, S.X. QSAR study of steroid benchmark and dipeptides based on MEDV-13. J. Chem. Inf. Comput. Sci., 2001, 41, 321-329.
180. Sullivan, J.J.; Jones, A.D.; Tanji, K.K. QSAR treatment of electronic substituent effects using frontier orbital theory and topological parameters. J. Chem. Inf. Comput. Sci., 2000, 40, 1113-1127.
181. Amboni, R.D.D.M.C.; Junkes, B.D.S.; Yunes, R.A.; Heinzen, V.E.F. Quantitative structure-odor relationships of aliphatic esters using topological indices. J. Agric. Food Chem., 2000, 48, 3517-3521.
182. Thomsen, M.; Rasmussen, A.G.; Carlsen, L. SAR/QSAR approaches to solubility, partitioning and sorption of phthalates. Chemosphere, 1999, 38, 2613-2624.
183. Heinzen, V.E.F.; Filho, V.C.; Yunes, R.A. Correlation of activity of 2-(X-benzyloxy)-4, 6-dimethoxyacetophenones with topological indices and with the Hansch equation. Il Farmaco., 1999, 54, 125-129.
184. Tsantili-Kakoulidou, A.; Kier, L.B. A quantitative structureactivity relationship (QSAR) study of alkylpyrazine odor modalities. Pharm. Res., 1992, 9, 1321-1323.
185. Hall, L.H.; Mohney, B.K.; Kier, L.B. Comparison of electrotopological state indexes with molecular orbital parameters: Inhibition of MAO by hydrazides. Quant. Struct.-Act. Rel., 1993, 12, 44-48.
186. Salo, M.; Sarna, S.; Vuorelat, H. Statistical evaluation of molecular descriptors and quantitative structure-property relationship studies of retinoids. J. Pharm. Biomed. Anal., 1994, 12, 867-874.
187. Llorente, B.; Rivero, N.; Carrasco, R.; Martinez, R.S.; Estrada, E. A QSAR study of quinolones based on electrotopological state index for atoms. Quant. Struct.-Act. Rel., 1994, 13, 419-425.
188. Abou-Shaaban, R.R.A. Atom level electrotopological state indexes of thiourylene-type compounds and their antioxidant/oxidant properties: A novel immunoregulatory-guideline. Saudi Pharm. J., 1996, 4, 10-22.
189. Montanari, C.A.; Tute, M.S.; Beezer, A.E.; Mitchell, J.C. Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index. J. Comput.-Aided Mol. Des., 1996, 10, 67-73.
190. Buolamwini, J.K.; Raghavan, K.; Fesen, M.R.; Pommier, Y.; Kohn, K.W.; Weinstein, J.N. Application of the electrotopological state index to QSAR analysis of flavone derivatives as HIV-1 integrase inhibitors. Pharm. Res., 1996, 13, 1892-1895.
191. Kellogg, G.E. E-state fields: Applications to 3D QSAR. J. Comput.-Aided Mol. Des., 1996, 10, 513-520.
192. Ivanciuc, O. Design of topological indices. Part 25: Burden molecular matrixes and derived structural descriptors for glycine antagonists QSAR models. Rev. Roum. Chim., 2001, 46, 1047-1066.
193. Gupta, S.P.; Maheswaran, V.; Pande, V.; Kumar, D. A comparative QSAR study on carbonic anhydrase and matrix metalloproteinase inhibition by sulfonylated amino acid hydroxamates. J. Enzyme Inhib. Med. Chem., 2003, 18, 7-13.
194. Gupta, S.P.; Kumaran, S. A quantitative structure-activity relationship study on Clostridium histolyticum collagenase inhibitors: Roles of electrotopological state indices. Bioorg. Med. Chem., 2003, 11, 3065-3071.
195. Leonard, J.T.; Roy, K. QSAR modeling of anti-HIV activities of alkenyldiarylmethanes using topological and physicochemical descriptors. Drug Des. Discov., 2003, 18, 165-180.
196. Debnath, B.; Gayen, S.; Naskar, K.S.; Roy, K.; Jha, T. Quantitative structure-activity relationship study on some azidopyridinyl neonicotinoid insecticides for their selective affinity towards the Drosophila nicotinic receptor over mammalian alpha4beta2 receptor using electrotopological state atom index. Drug Des. Discov., 2003, 18, 81-89.
197. Duchowicz, P.R.; Castro, E.A. QSPR calculation of aromaticity in some five-membered heteroaromatic compounds. J. Theor. Comput. Chem., 2004, 3, 145-153.
198. Mukherjee, S.; Mukherjee, A.; Saha, A. QSAR studies with E-state index: Predicting pharmacophore signals for estrogen receptor binding affinity of triphenylacrylonitriles. Biol. Pharm. Bull., 2005, 28, 154-157.
199. Liu, X.-H.; Hou, J.; Luo, W.-R. Studies on the solublization of cyclodextrin on phenysulfonyl carboxylates and QSPR. China Environ. Sci., 2005, 25, 499-503.
200. Roy, K.; Leonard, J.T. Topological QSAR modeling of cytotoxicity data of anti-HIV 5-phenyl-1-phenylamino-imidazole derivatives using GFA, G/PLS, FA and PCRA techniques. Indian J. Chem. Inorg. Phys. Theor. Anal. Chem., 2006, 45, 126-137.
201. Dalai, M.K.; Leonard, J.T.; Roy, K. Exploring selectivity requirements for peripheral vs central benzodiazepine receptor binding affinity: QSAR modeling of 2-phenylimidazo [1,2-a]pyridine acetamides using topological and physicochemical descriptors. Indian J. Biochem. Biophys., 2006, 43, 105-118.
202. Yan, D.-Y.; Jiang, X.; Yu, G.-F.; Bian, Y.-R.; Deng, J.-C. Study on the inhibition of organophosphorous pesticides on acetylcholinesterase and QSAR. China Environ. Sci., 2006, 26, 364-367.
203. Gupta, S.P.; Bagaria, P.; Satulurim V.S.A.K. A quantitative structure-activity relationship study on some aryl sulfonyl amido and ureido derivatives acting as matrix metalloproteinase and Clostridium histolyticum collagenase inhibitors. Lett. Drug Des. Discov., 2007, 4, 496-501.
204. Martin, T.M.; Harten, P.; Venkatapathy, R.; Das, S.; Young, D.M. A hierarchical clustering methodology for the estimation of toxicity. Toxicol. Mech. Meth., 2008, 18, 251-266.
205. Contrera, J.F.; Matthews, E.J.; Kruhlak, N.L.; Benz R.D. In silico screening of chemicals for genetic toxicity using MDL-QSAR, non-parametric discriminant analysis, E-state, connectivity, and molecular property descriptors. Toxicol. Mech. Meth., 2008, 18, 207-216.
206. Mao, L.; Gao, S.; Zhang, A.; Wang L. Application of electrotopological state indices to predicting physical chemical properties and toxicological properties of organic contaminants. Chem. Bull., 2008, 71, 118-122.
207. Paliwal, S.; Seth, D.; Yadav, D.; Yadav, R.; Paliwal, S. Development of a robust QSAR model to predict the affinity of pyrrolidine analogs for dipeptidyl peptidase IV (DPP-IV). J. Enzyme Inhib. Med. Chem., 2011, 26, 129-140.
208. Naik, P.K.; Dubey, A.; Kumar, R. Development of predictive quantitative structure-activity relationship models of epipodophyllotoxin derivatives. J. Biomol. Screen., 2010, 15, 1194-1203.
209. Chen, K.-X.; Li, Z.-G.; Xie, H.-Y.; Gao, J.-R. Quantitative structure-activity relationship studies on some novel anti-HIV thiourea derivatives with cytotoxicity data (CC50) in MT-4 cells. Lett. Drug Des. Discov., 2009, 6, 193-200.
210. Samanta, S.; Alam, S.M.; Panda, P.; Jha T. Pharmacophore mapping of tricyclic isoxazoles for their affinity towards alpha-2 adrenoreceptors. Internet Electron. J. Mol. Des., 2006, 5, 503-514.
211. Ivanciuc, O. Structure-odor relationships for pyrazines with support vector machines. Internet Electron. J. Mol. Des., 2002, 1, 269-284.