MIPs logo MIPdatabase      Use this space
Custom Search
Reference type: Journal
Authors: Nantasenamat C, Isarankura-Na-Ayudhya C, Naenna T, Prachayasittikul V
Article Title: A practical overview of quantitative structure-activity relationship.
Publication date: 2009
Journal: EXCLI Journal
Volume: 8
Page numbers: 74-88.
Alternative URL: http://www.excli.de/vol8/prachayasittikul_04_2009/prachayasittikul_050509_proof.pdf

Abstract: Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function of structural and molecular information of a compound library. The concept of QSAR has typically been used for drug discovery and development and has gained wide applicability for correlating molecular information with not only biological activities but also with other physicochemical properties, which has therefore been termed quantitative structure-property relationship (QSPR). Typical molecular parameters that are used to account for electronic properties, hydrophobicity, steric effects, and topology can be determined empirically through experimentation or theoretically via computational chemistry. A given compilation of data sets is then subjected to data pre-processing and data modeling through the use of statistical and/or machine learning techniques. This review aims to cover the essential concepts and techniques that are relevant for performing QSAR/QSPR studies through the use of selected examples from our previous work.
Author keywords: quantitative structure-activity relationship, QSAR, quantitative structure-property relationship, multivariate analysis


  I love MIPs shirt  multi MIPs logo mug  American periodic table patriotic shirt

Molecules Special Issue call      Appeal for information






Join the Society for Molecular Imprinting
Logo of the Society for Molecular Imprinting

New items RSS feed
new items RSS feed  View latest updates

Sign-up for e-mail updates:
Choose between receiving an occasional newsletter or more frequent e-mail alerts.
Click here to go to the sign-up page.


Is your name elemental or peptidic? Enter your name and find out by clicking either of the buttons below!
Other products you may like:
view listings for MIP books on eBay:
US listings   UK listings

Searching for Molecular Imprinting books on Amazon.com:
Molecular Imprinting
Imprinted Polymers
Polymer Chemistry
Organic Chemistry
Biosensors

Find what you need at Amazon.com

Lab supplies from Amazon