Book Chapter

R. Garg “Comparative QSAR and Cheminformatics” in Chemometrics and Chemoinformatics, Ed. B.K.Lavine, ACS symposium series 2004 (in press)  

 

Referred Journal Papers 

2006-2007

1.      R. Garg, P. Martin, B. Bhhatarai, R. D. Leverette, Prediction of Mutagenicity of α-β Unsaturated Aldehydes via QSAR,  Environ. Mole. Mutagen. (submitted)

2.      P. Martin, R. Garg, M. C. Madden and C. J. Smith, Toxicity-related molecular parameters calculated for aldehydes and ketones found in diesel exhaust and ambient air, Food Chem. Toxico. (in revision)

3.      C. J. Smith, T. A. Perfetti, R. Garg and C. Hansch, Utility of the mouse dermal promotion assay in comparing the tumorigenic potential of cigarette mainstream smoke, Food Chem. Toxico., 44: 1699-1706 (2006)

2005

4.      B. Bhhatarai and R. Garg, From SAR to comparative QSAR: role of hydrophobicity in the design of 4-hydroxy-5,6-dihydro pyranone HIV-1 protease inhibitors, Bioorg. Med. Chem. 13: 4078-4084 (2005).

5.      R. Garg and D. Patel, Hydrophobicity in the design of P2/P2′ tetrahydropyrimidinone HIV protease inhibitors, Bioorg. Med. Chem. Letters, 13: 3767-3770 (2005).

2004

6.      C. J. Smith, T. A. Perfetti, R. Garg. The mouse dermal promotion assay and cancer risk in cigarette smokers. Food Chem. Toxico,. 42: 9-15 (2004).

7.      R. Garg and B. Bhhatarai, A mechanistic study of 3-aminoindazole cyclic urea HIV-1 protease inhibitors using comparative QSAR, Bioorg. Med. Chem., 12: 5817-5831 (2004).

8.      D. Hadjipavlou-Litina,, R. Garg and C. Hansch, Comparative quantitative structure-activity relationship studies (QSAR) on non-benzodiazepines compounds binding to BZR, Chem. Rev., 104: 3751-3793 (2004).

9.      C. J. Smith, T. A. Perfetti, R. Garg, P. Martin, C. Hansch. Percutaneous penetration enhancers in cigarette mainstream smoke. Food Chem. Toxico. 42: 9-15 (2004).

2003

10. C.D. Selassie, R. Garg, S. Mekapati. A mechanism-based approach to the study of the toxicity of endocrine disruptive agents. Pure and Applied Chemistry, 75: 2363-2374(2003)

11. C. J. Smith, T. A. Perfetti, R. Garg, C. Hansch. IARC carcinogens reported in cigarette mainstream smoke and their calculated logP values. Food  Chem. Toxico 41: 807-817 (2003).

12. C. Hansch, A. Jazirehi, S. B. Mekapati, R. Garg, B. Bonavida. QSAR of apoptosis function in various cancer cells. Bioorg. Med. Chem. 10: 3015-3019 (2003).

13. R. Garg, A. Kurup, S. B. Mekapati, C. Hansch. Searching for allosteric effects via QSAR II. Bioorg.  Med. Chem. 11: 621-628 (2003)

14. R. Garg, A. Kurup, S. B. Mekapati, C. Hansch. Cyclooxygenase (COX) inhibitors: A comparative QSAR analyses. Chem. Rev. 103: 703-731 (2003).

15. C. Hansch, R. Garg, A. Kurup, S. B. Mekapati. Allosteric interactions and QSAR: On the role of ligand hydrophobicity. Bioorg. Med. Chem. 11: 2075-2084 (2003).

16. A. Kurup, S. B. Mekapati, R. Garg, C. Hansch. HIV-1 protease inhibitors: A comparative QSAR study. Current Med. Chem. 10: 1819-1828 (2003).

2002

17. C. J. Smith, T. A. Perfetti, M. J. Morton, A. Rodgman, R. Garg, C. D. Selassie, C. Hansch. The relative toxicity of substituted phenols reported in cigarette mainstream smoke. Tox. Sci. 69:265-278 (2002)

18. C. D. Selassie, R. Garg, S. Kapur, A. Kurup, R.P. Verma, S. B. Mekapati, C. Hansch. Comparative QSAR and the Radical Toxicity of Various Functional Groups. Chem. Rev. 102: 2585-2605 (2002).

2001

19. R. Garg, A. Kurup, C. Hansch. Possible allosteric effects in anticancer compounds. Bioorg. Med. Chem. 9: 3161-3164 (2001).

20. A. Kurup, R. Garg, D. J. Carini, C. Hansch. Comparative QSAR: Angiotensin II inhibitors. Chem. Rev. 101: 2727-2750 (2001).

21. A. Kurup, R. Garg, C. Hansch. Comparative QSAR study of tyrosine kinase inhibitors. Chem. Rev. 101: 2573-2600 (2001).

22. C. Hansch, R. Garg. Comparative QSAR and radical toxicology: the aromatic CH2OH moiety. Perkin Trans. 2: 476-479 (2001).

23. C. Hansch, A. Kurup, R. Garg, H. Gao. Chem-Bioinformatics and QSAR. A review of QSAR lacking positive hydrophobic terms. Chem. Rev. 101: 619-672 (2001).

24. C. Hansch, R. Garg, A. Kurup. Searching for allosteric effects via QSAR. Bioorg. Med. Chem. 9: 283-289 (2001).

25. R. Garg, A. Kurup, C. Hansch. Comparative QSAR. on the toxicology of the phenolic OH moiety. Crit. Rev. Toxico. 31(2): 223-245 (2001).

 

2000

26. 22. R. Garg, S. Kapur, C. Hansch. Radical toxicity of phenols. A reference point for obtaining perspective in the formulation of QSAR. Med. Res. Rev. 21: 73-82 (2000).

27. 23. R. Garg, W.A. Denny, C. Hansch. Comaparative QSAR studies on substituted bis-(acridines) and bis-(phenazines)-carboxamides: a new class of anticancer agents. Bioorg. Med. Chem. 8: 1835-1839(2000).

28. 24. A. Kurup, R. Garg, C. Hansch. Comparative QSAR analysis Of 5a-reductase inhibitors. Chem. Rev. 100: 909-924 (2000).

 

1999

29. 25. R. Garg, S.P. Gupta, H. Gao, M.S. Babu, A.K. Debnath, C. Hansch. Comparative quantitative structure-activity relationship studies on anti-HIV drugs. Chem. Rev. 99: 3525-3601 (1999).

30. 26. H. Gao, John A. Katzenellenbogen, R. Garg, C. Hansch. Comparative QSAR analysis of estrogen receptor ligands. Chem.Rev. 99: 723-745 (1999).

 

1996-1998

31. H. Gao, W.A. Denny, R. Garg, C. Hansch. Quantitative structure-activity relationship (QSAR) of anilinoacridines: a comparative analysis. Chem.- Bio. Interac.116: 157-180 (1998).

32. S.P. Gupta, M.S. Babu,. R. Garg, S. Sowmya. Quantitative structure-activity relationship studies on cyclic urea-based HIV-protease inhibitors. J. Enzyme Inh. 13: 399-407 (1998).

33. R. Garg, S.P. Gupta. Quantitative structure-activity relationship studies on some anti-human-immunodeficiency-virus-1 (anti-HIV-1) drugs: viral reverse transcriptase inhibitors. J. Enzyme Inh. 12: 1-12 (1997).

34. R. Garg, A. Kurup, S.P. Gupta. Quantitative structure-activity relationship studies on  some acyclouridine derivatives acting as anti-HIV-1 drugs. Quant. Struc.- Act. Relat. 16: 20-24 (1997).

35. S.P. Gupta, R. Garg. Quantitative structure-activity relationship studies on  some viral reverse transcriptase inhibitors acting as anti-HIV-1 agents. J. Enzyme Inh. 11:171-181 (1997).

36. S.P. Gupta, R. Garg. Quantitative structure-activity relationship studies on anti-HIV-1 TIBO derivatives as inhibitors of viral reverse transcriptase. J. Enzyme Inh. 11: 23-32 (1996).

 

Conference Papers

1.       B. Bhhatarai, S. Reddy Alla, R. Garg and S. Kumar. A novel cheminformatics study of non-peptidic HIV protease inhibitors using machine learning and statistical tools. 233rd American Chemical Society National Meeting, Chicago, March 25-29, 2007.

 

 

2.       R. C. Kasara, B. Bhhatarai and R. Garg. Pharmacokinetic modeling of anti-HIV protease ritonavir analogues. 233rd American Chemical Society National Meeting, Chicago, March 25-29, 2007.

3.        

4.       A. S. Reddy, R. Garg, S. Kumar, G. N. Sastry. Probing the energetic and structural role of non-covalent (cation-aromatic) interactions in HIB protease. 233rd American Chemical Society National Meeting, Chicago, March 25-29, 2007.

5.       C. Bernier, B. Bhhatarai, S. Kumar, and R. Garg, Feed-forward neural network models of potential sulfonamide-substituted cycloalkylpyranone HIV protease inhibitors, 232nd American Chemical Society National Meeting, San Francisco, CA, September 10-14, 2006.

 

6.       R. C. Kasara, B. Bhhatarai and R. Garg, QSAR Studies of anti-HIV ritonavir analogs, 232nd American Chemical Society National Meeting, San Francisco, CA, September 10-14, 2006.

7.       B. Bhhatarai and R. Garg, Multivariate analysis of pyranone based HIV protease inhibitors: cheminformatics approach. 232nd American Chemical Society National Meeting, San Francisco, CA, September 10-14, 2006.

8.       R. Garg and L. Streeter, Analysis of estradiolic ligand binding to the estrogen receptor using QSAR approach (Poster), QSAR 2006: 12th International workshop on Quantitative structure-activity relationships in environmental toxicology, Lyon, France, May 8-12, 2006.

9.       D. Patel, B. Bhhatarai and R. Garg, Computational analysis of HIV protease cyclic urea inhibitors (Poster), 7th Annual SURE Symposium, Clarkson University, April 12, 2006.

10.   L. Streeter and R. Garg, Analysis of estradiolic ligands of estrogen receptor, 7th Annual SURE Symposium, Clarkson University, April 12, 2006.

11.   C. Bernier, B. Bhhatarai, S. Kumar, and R. Garg, Probabilistic neural networks: predicting good HIV protease inhibitors, 231st American Chemical Society National Meeting, Atlanta, GA, March 26-April 1, 2006.

12.   B. Bhhatarai and R. Garg, No one size fits all - different pocket sizes for different mutants of HIV-PI: QSAR as a cheminformatics approach, 231st American Chemical Society National Meeting, Atlanta, GA, March 26-April 1, 2006.

13.   D. Patel, B. Bhhatarai and R. Garg, Investigation of HIV protease cyclic urea inhibitors using computational approach, 231st American Chemical Society National Meeting, Atlanta, GA, March 26-April 1, 2006.

14.   L. Streeter and R. Garg, Using QSAR Techniques: analysis of estradiolic ligand binding to the estrogen receptor (ER), 231st American Chemical Society National Meeting,Atlanta, GA, March 26-April 1, 2006.

15.   R. Garg and B. Bhhatarai., Digging the past for a clue: A novel in-silico approach for new leads on 4-hydroxy-pyran-2-ones HIV protease inhibitors, 230th American Chemical Society National Meeting, Washington, DC, Aug 26- 30, 2005.

16.   R. Garg and B. Bhhatarai, A New Series of dihydro-pyranone HIV-PI based on QSAR and molecular modeling studies, Gordon Research Conference on Computer-Aided Drug Design, Tiliton, NH, July 31-Aug 5, 2005.

17.   L. Streeter, B. Bhhatarai and R. Garg, Application of quantitative structure-activity relationship (QSAR) approach in drug design, 6th Annual Symposium of Undergraduate Research Experience (SURE), Clarkson University, April 8, 2005.

18.   D. Patel, B. Bhhatarai and R. Garg, Role of QSAR in the design of novel HIV protease inhibitors (Poster). 6th Annual SURE Symposium, Clarkson University, April 8, 2005.

19.   R. Garg and B. Bhhatarai, Comparative QSAR as a cheminformatics tool in the design of HIV-1 protease inhibitors (Poster), 229th American Chemical Society National Meeting, San Diego, CA, USA, March 13-March 17, 2005.

20.   B. Bhhatarai and R. Garg, Role of quantitative structure activity relationship (QSAR) in understanding HIV-1 binding domain and designing protease inhibitors (Poster), 229th American Chemical Society National Meeting, San Diego, CA, USA, March 13-March 17, 2005.

21.   P. Martin, R. Garg, M. C. Madden and C. J. Smith, Toxicity-related molecular parameters calculated for aldehydes and ketones found in diesel exhaust (Oral), 44th Annual Meeting of Society of Toxicology, New Orleans, Louisiana, March 6-10, 2005.

22.   P. Martin, C. J. Smith, R. Garg, G. A. Long, B. Bhhatarai and C. Hansch, Molecular parameters calculated for a series of polycyclic aromatic hydrocarbons (PAHs) (Oral), 58th Tobacco Science Research Conference, Winston-Salem NC, September19-22, 2004.

23.   B. Bhhatarai and R. Garg, Role of hydrophobicity in the design of 4-hydroxy-5,6-dihydropyrones HIV-1 protease inhibitors using comparative QSAR (CQSAR) (Poster), 15th European Symposium on Quantitative Structure-Activity Relationships & Molecular Modeling, Istanbul, Turkey. September 5-10, 2004.

24.   R. Garg and B. Bhhatarai, Comparative quantitative structure-activity relationship (QSAR) studies on cyclic urea HIV-1 protease inhibitors (poster), 11th International Workshop on Quantitative Structure-Activity Relationship (QSAR) in the Human Health and Environmental Sciences, Liverpool, UK. May 9-13, 2004.

25.   R. Garg,, Quantitative structure-activity relationship (QSAR) studies on cyclic urea 3-aminoindazole HIV-1 protease inhibitors (oral), 227th American Chemical Society National Meeting, Anaheim, CA, USA, March 27-April1, 2004.

26.   B. Thomas and R. Garg, QSAR studies of HIV integrase inhibitors(Oral), SURE Symposium, Clarkson University, July 31, 2003.

27.   R. Garg, Quantitative structure-activity relationship studies (QSAR) on cyclic urea HIV-1 protease inhibitors, Gordon Research Conference on Computer-Aided Drug Design, Tilton, NH, USA, July 20-25, 2003.

28.   C. J. Smith, T. A. Perfetti, R. Garg, P. Martin and C. Hansch., Percutaneous penetration enhancers in cigarette mainstream smoke, 57th Tobacco Science Research Conference, Norfolk, VA, September 22-27, 2003.

29.   C.D. Selassie and R. Garg, A mechanism-based approach to the study of the toxicity of endocrine disruptive agent (Invited Lecture), SCOPE/IUPAC Project on Endocrine Active Substances Workshop, Yokohama, November 17-21, 2002.

30.   C. J. Smith, T. A. Perfetti, M. J. Morton, A. Rodgman, R. Garg, C. D. Selassie and C. Hansch, The relative toxicity of substituted phenols reported in cigarette mainstream smoke CORSETA Congress, New Orleans, USA, September 22-27, 2002.

31.   R. Garg, A. Kurup and C. Hansch, Possible allosteric efects in anticancer compounds: A QSAR study (poster), 221st American Chemical Society National Meeting, San Diego, CA, USA, April 1-5, 2001.

32.   S. B. Mekapati, R. Garg, A. Kurup and C. Hansch, Comparative QSAR studies on topoisomerase-I inhibitors: Bi and Ter- Benzimidazoles (poster), 221st American Chemical Society National Meeting, San Diego, CA, USA, April 1-5, 2001.

33.   S. B. Mekapati, R. Garg, A. Kurup and C. Hansch, QSAR and the toxicology of aromatic nitro group (poster), 221st American Chemical Society National Meeting, San Diego, CA, USA, April 1-5, 2001.

34.   A. Kurup, R. Garg and C. Hansch, QSAR study on some tyrosine kinase inhibitors (poster), 221st American Chemical Society National Meeting, San Diego, CA, USA, April 1-5, 2001.

35.   R. Garg and C. Hansch, QSAR on anti-HIV drugs: A comparative study (poster), 219th American Chemical Society National Meeting, San Francisco, CA, USA, March 26-30, 2000.

36.   R. Garg and C. Hansch, Comparative QSAR studies on anti-HIV HEPT derivatives (poster), 217th American Chemical Society National Meeting, Anaheim, CA, USA, March 21-25, 1999.

37.   R. Garg and C. Hansch, Comparative QSAR studies on anti-HIV-1 nevirapine analogs (oral), 217th American Chemical Society National Meeting, Anaheim, CA, USA, March 21-25, 1999.

38.   R. Garg and S.P. Gupta, QSAR studies on some anti-AIDS drugs (oral), 84th Indian Science Congress, New Delhi, India, January 3-8, 1997.

39.   S. B. Mekapati, R. Garg and S.P. Gupta, QSAR studies on some anti-HIV-1 reverse transcriptase inhibitors (oral), 33rd Annual Convention of Chemists, Coimbatore, India, December 26-29, 1996.

40.   R. Garg and S.P. Gupta, A Quantitative structure-activity relationship studies on some inhibitors of HIV-1 reverse transcriptase inhibitors (oral), 65th Annual Session of National Academy of Sciences, Tirupati, India, November 3-5, 1995.

41.   R. Garg and S. P. Gupta, Quantitative structure-activity relationships study on some HIV-1 reverse transcriptase inhibitors (oral), 32nd Annual Convention of Chemists, Jaipur, India, December 2-4, 1995.