Quantitative Structure–Activity/Property Relationships: The Ubiquitous Links between Cause and Effect

Authors

  • Workalemahu M. Berhanu,

    1. Florida Center for Heterocyclic Compounds, University of Florida, Gainesville, Florida 32611 (USA), Fax: (+1) 352-392-9199
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  • Girinath G. Pillai,

    1. Florida Center for Heterocyclic Compounds, University of Florida, Gainesville, Florida 32611 (USA), Fax: (+1) 352-392-9199
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  • Alexander A. Oliferenko,

    1. Florida Center for Heterocyclic Compounds, University of Florida, Gainesville, Florida 32611 (USA), Fax: (+1) 352-392-9199
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  • Prof. Alan R. Katritzky

    Corresponding author
    1. Florida Center for Heterocyclic Compounds, University of Florida, Gainesville, Florida 32611 (USA), Fax: (+1) 352-392-9199
    2. Chemistry Department, King Abdulaziz University, Jeddah, 21589 (Saudi Arabia)
    • Florida Center for Heterocyclic Compounds, University of Florida, Gainesville, Florida 32611 (USA), Fax: (+1) 352-392-9199
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Abstract

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.

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