Skip to Main Content
 

Global Search Box

 
 
 
 

Files

File List


case1056656561.pdf (6.15 MB)

ETD Abstract Container

Abstract Header

Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds

Wang, Shaomeng
http://rave.ohiolink.edu/etdc/view?acc_num=case1056656561

Abstract Details

1993, Doctor of Philosophy, Case Western Reserve University, Chemistry.
The extreme importance of the partition coefficient between n-octanol and water (log P) in QSAR studies and in rational drug design requires one to have access to a reliable log P estimation method. To fulfill this need, a computer automated structure evaluation (CASE) approach to the calculation of the partition coefficient was developed. Besides the partition coefficient, the water solubility of a drug is also a key factor in determining its biological activity. Therefore, we developed a group contribution approach and a computer program to calculate the aqueous solubility for organic compounds. It was applied to a study of the relationships between the water solubility and biodegradability of organic compounds of environmental interest. Another useful physico-chemical property in many fields chemistry is the normal boiling point. A novel method that combines a group contribution approach and graph theory for the calculation of the normal boiling point of organic compounds was developed. A computer program was also developed to automate this approach. To assist the development of new anti-M. avium agents, we have successfully applied the Computer Automated Structure Evaluation (CASE) and the Comparative Molecular Field Analysis (CoMFA) programs to the study of quantitative structure anti- M. avium activity relationships of 2-acylamino-2-alkythiobenzothiazoles.
Gilles Klopman (Advisor)
232 p.
Quantitative structure activity relationship study anti-Mycobacterium avium agents calculation physico-chemical properties organic compounds

Recommended Citations

Citations

  • Wang, S. (1993). Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds [Doctoral dissertation, Case Western Reserve University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=case1056656561

    APA Style (7th edition)

  • Wang, Shaomeng. Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds. 1993. Case Western Reserve University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=case1056656561.

    MLA Style (8th edition)

  • Wang, Shaomeng. "Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds." Doctoral dissertation, Case Western Reserve University, 1993. http://rave.ohiolink.edu/etdc/view?acc_num=case1056656561

    Chicago Manual of Style (17th edition)

case1056656561
724
© 1993, all rights reserved.
This open access ETD is published by Case Western Reserve University School of Graduate Studies and OhioLINK.