VPython Application To The Computer-aided Drug Design Problem


Abstract


Quantitative structure-activity relationship (QSAR) is the study of the mathematical relationship between the chemical and geometrical characteristics structure of a lead compound with its biological activity. Thestructuresof thelead compounds and their receptors could be represented with 3D computer models. VPython is a package designed with the ease of making and manipulating such models. Researchers can then modify such drug molecular models for better biological activity in silico before synthesizing the drug. The value of using this strategy in drug discovery is to reduce costs and time in the prediction of drug activity.

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