Computer-Aided Linear Modeling Employing Qsar for Drug Discovery
Emmanuel Chinedum Ibezim, Pablo R. Duchowicz, Nnenna Ekpereka Ibezim, Laverne M.A. Mullen, I. V. Onyishi, Shari Brown, Eduardo Alberto Castro · Scientific Research and Essays · 2009
Quantitative structure-activity relationship (QSAR) is a computational process that relates the chemical structure of compounds with their activities, especially biologic activities or effects. It employs series of computer-based processes to analyze quantitative experimental data of the activities of given compounds with known chemical structures in order to predict a relationship, model or equation that will help to propose the activity of known compounds with unknown activities or unknown compounds and their activities. Commonly used computer softwares in QSAR analysis include HYPERCHEM, MATLAB, DRAGON and RECKON. Key words: QSAR, biological activity, prediction, computer software.