Drug Design and Discovery: Principles and Applications

Dear Colleagues,

Drug discovery is the process through which potential new therapeutic entities are identified, using a combination of computational, experimental, translational, and clinical models. Despite advances in biotechnology and understanding of biological systems, drug discovery is still a lengthy, costly, difficult, and inefficient process with a high attrition rate of new therapeutic discovery. Drug design is the inventive process of finding new medications based on the knowledge of a biological target. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the molecular target with which they interact and bind. Drug design frequently but not necessarily relies on computer modeling techniques and bioinformatics approaches in the big data era. In addition to small molecules, biopharmaceuticals and especially therapeutic antibodies are an increasingly important class of drugs and computational methods for improving the affinity, selectivity, and stability of these protein-based therapeutics have also gained great advances. Drug development and discovery includes preclinical research on cell-based and animal models and clinical trials on humans, and finally move forward to the step of obtaining regulatory approval to market the drug. Modern drug discovery involves the identification of screening hits, medicinal chemistry and optimization of those hits to increase the affinity, selectivity (to reduce the potential of side effects), efficacy/potency, metabolic stability (to increase the half-life), and oral bioavailability. Once a compound that fulfills all of these requirements has been identified, it will begin the process of drug development prior to clinical trials. This Special Issue will be focus on the basic principles of modern drug design and discovery and the potential applications. Review and research papers that address drug design using ligand- or structure-based approach, translational studies, and clinical trials are all welcomed.

Prof. Dr. Shufeng Zhou
Dr. Wei-Zhu Zhong
Guest Editors

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