3D‐Quantitative Structure‐Activity Relationships: Nonlinear Dependence Described Directly from 3D Structures Using a Comparative Molecular Field Analysis (CoMFA) Approach
作者:
Ki Hwan Kim,
期刊:
Quantitative Structure‐Activity Relationships
(WILEY Available online 1992)
卷期:
Volume 11,
issue 3
页码: 309-317
ISSN:0931-8771
年代: 1992
DOI:10.1002/qsar.2660110302
出版商: WILEY‐VCH Verlag
关键词: 3D‐QSAR;comparative molecular field analysis (CoMFA);GRID;parabolic;bilinear;nonlinear;hydrophobicity
数据来源: WILEY
摘要:
AbstractThe applicability of the comparative molecular field analysis (CoMFA) approach to describe the parabolic or bilinear dependence of biological activity on hydrophobicity in 3D quantitative structure‐activity relationships (QSAR) has been investigated. Molecular fields calculated with a H2O probe produced significant correlations with excellent cross‐validation. The results indicate that the CoMFA approach is an excellent methodology for describing nonlinear effects in 3D QSAR stud
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