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Structure-based drug design is the design and optimization of a chemical structure with the goal of identifying a compound suitable for clinical testing — a drug candidate. It is based on knowledge of the drug’s three-dimensional structure and how its shape and charge cause it to interact with its biological target, ultimately eliciting a medical effect. The drug is most commonly an organic small molecule that activates or inhibits the function of a bio molecule such as a protein, which in turn results in a therapeutic benefit to the patient. Drug design or rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. Drug design involves the design of small molecules that are complementary in shape and charge to the bio molecular target with which they interact and therefore will bind to it.
Related Journals: Chemical Biology and Drug Design, Current Computer-Aided Drug Design, Drug Design, Development and Therapy, International Journal of Computational Biology and Drug Design, Letters in Drug Design and Discovery, Current Drug Delivery, Current Drug Discovery Technologies, Current Drug Metabolism 9. Current Drug Safety