Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds
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Case Western Reserve University School of Graduate Studies / OhioLINK
1993
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| Online Access: | http://rave.ohiolink.edu/etdc/view?acc_num=case1056656561 |
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ndltd-OhioLink-oai-etd.ohiolink.edu-case10566565612021-08-03T05:30:45Z Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds Wang, Shaomeng Quantitative structure activity relationship study anti-Mycobacterium avium agents calculation physico-chemical properties organic compounds 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. 1993 English text Case Western Reserve University School of Graduate Studies / OhioLINK http://rave.ohiolink.edu/etdc/view?acc_num=case1056656561 http://rave.ohiolink.edu/etdc/view?acc_num=case1056656561 unrestricted This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws. |
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NDLTD |
| language |
English |
| sources |
NDLTD |
| topic |
Quantitative structure activity relationship study anti-Mycobacterium avium agents calculation physico-chemical properties organic compounds |
| spellingShingle |
Quantitative structure activity relationship study anti-Mycobacterium avium agents calculation physico-chemical properties organic compounds Wang, Shaomeng Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds |
| author |
Wang, Shaomeng |
| author_facet |
Wang, Shaomeng |
| author_sort |
Wang, Shaomeng |
| title |
Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds |
| title_short |
Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds |
| title_full |
Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds |
| title_fullStr |
Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds |
| title_full_unstemmed |
Quantitative structure activity relationship study of anti-Mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds |
| title_sort |
quantitative structure activity relationship study of anti-mycobacterium avium agents and the calculation of some physico-chemical properties of organic compounds |
| publisher |
Case Western Reserve University School of Graduate Studies / OhioLINK |
| publishDate |
1993 |
| url |
http://rave.ohiolink.edu/etdc/view?acc_num=case1056656561 |
| work_keys_str_mv |
AT wangshaomeng quantitativestructureactivityrelationshipstudyofantimycobacteriumaviumagentsandthecalculationofsomephysicochemicalpropertiesoforganiccompounds |
| _version_ |
1719421132617023488 |