Design and Drug Screening of Targeted Proteins Inhibitor

Dear Colleagues,

In the drug discovery process, the development of novel drugs with potential interactions with therapeutic protein targets is of central importance. However, it is well-known that bringing a new drug into the market is a costly process in terms of money, manpower, and time. Thus, it is important to overcome limitations of the conventional drug discovery methods with efficient, low-cost, and broad-spectrum computational alternatives. To this end, the employment of rational drug design techniques by top pharmaceutical companies and other research groups has become essential for the preliminary stage of drug discovery to expedite the drug development process in a more cost-efficient way and to minimize failures in the final stage.

In the entire drug discovery paradigm, lots of different design strategies are employed. For example, the combination of two different bioactive units to generate a single bioactive scaffold (molecular hybridization) is a popular design strategy for medicinal chemists and is also known as scaffold hopping strategy. Structure-based drug design (SBDD) is a more specific, efficient, and rapid process for lead discovery and optimization because it deals with the 3D structure of a target protein and knowledge about the disease at the molecular level. Current SBDD methods consider the key features of the binding cavity of the therapeutic target to design efficient ligands. Computational resources serve as an efficient technology for accelerating the drug discovery process, which includes various screening procedures, combinatorial chemistry, and calculations of properties such as absorption, distribution, metabolism, excretion and toxicity (ADMET).

Dr. Ding Li
Dr. Zhigang Liu
Guest Editors

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