• Hentabli Hamza Faculty of Computing, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia
  • Naomie Salim Faculty of Computing, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia
  • Faisal Saeed Faculty of Computing, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia




Computer aided molecular design, CAMD, Quantitative Structure Activity Relationship, QSAR, Drug design, Chemical dataset, molecular design, and Biological activity


The drug development process requires the complete evaluation and identification of the chosen substance as well as its properties. It involves extensive chemical examination to achieve the best therapeutic effects which demands huge expenditure both in terms of time and money. Computer aided molecular design (CAMD) allows the production of new substances with pre-decided properties. Additionally, in order to illustrate and determine the interrelationship between the chemical structure of a compound and its biological activity, Quantitative Structure Activity Relationship (QSAR) is applied by employing a mathematical model and arranging molecular descriptors. This paper presents review of CAMD and QSAR techniques. The most common chemometric techniques are also emphasized. CAMD and QSAR are considered to be extremely efficient instruments in molecular design and accelerate the initial steps of drug development process. Furthermore, they enhance the effectiveness and reduce the cost of newly developed drugs.  


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How to Cite

QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS IN COMPUTER AIDED MOLECULAR DESIGN. (2016). Jurnal Teknologi, 78(9-3). https://doi.org/10.11113/jt.v78.9723