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Exploring QSAR.: Fundamentals and applications in chemistry and biology

出版	American Chemical Society, 1995
主題	Medical / BiochemistryScience / Life Sciences / BiochemistryScience / Life Sciences / BiologyScience / Life Sciences / BotanyScience / Chemistry / Organic
ISBN	08412298729780841229877
URL	http://books.google.com.hk/books?id=Oa3wAAAAMAAJ&hl=&source=gbs_api

註釋[Volume 1]: This volume, written by two of the foremost researchers in the field, provides an introduction to Quantitative Structure-Activity Relationships (QSAR). This field has had a significant impace on a number of areas of chemistry and biology. The authors show how structure-activity relationships should be considered as a whole in quantitative terms, starting with physical organic chemistry and including all types of biochemical and biological processes. They give a unified view with extensive cross-referencing and show the interrelatedness of SAR from the ionization of acetic acid to the action of hallucinogens in humans. Throughout the volume, QSAR in biological processes are related to those in physical organic chemistry. The authors' approach is limited to that stemming from physical organic chemistry, initiated by L.P. Hammett in 1935, which is the use of experimentally determined parameters from model systems. The basic philosophy is that the structural changes that affect the biological activities of a set of congeners are of three major types: electronic, hydrophobic and steric. Electronic variations are treated using Hammett sigma constans, pK, or molecular orbital parameters. Hydrophobic changes are modeled with partition coefficients.