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Quantitative Structure–Activity/Property Relationships: The Ubiquitous Links between Cause and Effect
Author(s) -
Berhanu Workalemahu M.,
Pillai Girinath G.,
Oliferenko Alexander A.,
Katritzky Alan R.
Publication year - 2012
Publication title -
chempluschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.801
H-Index - 61
ISSN - 2192-6506
DOI - 10.1002/cplu.201200038
Subject(s) - quantitative structure–activity relationship , biochemical engineering , virtual screening , applicability domain , computer science , environmental toxicology , nanotechnology , chemistry , computational chemistry , molecular dynamics , materials science , machine learning , engineering , organic chemistry , toxicity
Current literature demonstrates that almost every area of chemical and life sciences, as well as technology utilizes quantitative structure‐activity/property relationships (QSAR/QSPR) to accelerate development and increase efficiency. The designs of pharmaceuticals, agrichemicals, and consumer products as well as the assessment of their toxicity and environmental impact have become major areas of application QSAR/QSPR; the methods of which also penetrate into relatively new applications such as materials science and nanotechnology. In terms of methodology development the new trend is the integration of QSAR/QSPR with adjacent computational methods such as virtual screening and molecular dynamics. Such synergy offers unique opportunities and heralds a new era of computer‐aided molecular design.