3-Dimensional quantitative structure activity relationships (3-D QSAR) : comparative molecular field analysis (CoMFA)
Issued Date
1997
Resource Type
Language
eng
Rights
Mahidol University
Bibliographic Citation
Pharmacy in harmony : programme and abstracts, the first Indochina Conference on Pharmaceutical Sciences (PHARMA Indochina 1997), 20-23 May 1997 Bangkok, Thailand / organized by The Faculty of Pharmacy, Mahidol University ; in associated with: Hanoi College of Pharmacy, Faculty of Pharmacy, Hochi-Minh University of Medicine and Pharmacy, Vietman and National Science and Technology Development Agency (NSTDA), Thailand ; editor: Satit Puttipipatkhachorn, Kittisak Sripha
Suggested Citation
Jiraporn Ungwitayatorn 3-Dimensional quantitative structure activity relationships (3-D QSAR) : comparative molecular field analysis (CoMFA). Pharmacy in harmony : programme and abstracts, the first Indochina Conference on Pharmaceutical Sciences (PHARMA Indochina 1997), 20-23 May 1997 Bangkok, Thailand / organized by The Faculty of Pharmacy, Mahidol University ; in associated with: Hanoi College of Pharmacy, Faculty of Pharmacy, Hochi-Minh University of Medicine and Pharmacy, Vietman and National Science and Technology Development Agency (NSTDA), Thailand ; editor: Satit Puttipipatkhachorn, Kittisak Sripha. Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/61396
Title
3-Dimensional quantitative structure activity relationships (3-D QSAR) : comparative molecular field analysis (CoMFA)
Author(s)
Other Contributor(s)
Abstract
A significant development in drug desing has been achieved by 3-D QSAR approaches, e.g., Comparative molecular field analysis (CoMFA)and related methods, CoMFA, the most widely use method corelated storic and electrostatic fields are automatically calculated at each point in the lattics. The QSAR is generated by PLS analysis, using steric and electrostatic fields as independent variables. The predictive value of the model is checked by cross-validated r(2). The CoMFA results are usually presented as 3-D contour maps to indicate-favorable and unfavorable regions of teh different fields. The CoMFA QSAR is a good tool for predicting activity of synthetic candidates and to produce and rank lists of superior synthetic candidates.