Search

Computer aided design of drug molecules is a molecular simulation method by constructing new chemical entities with certain potential pharmacological activity in computer or theory. In the past decade, the rapid development of high-throughput omics technologies provides good data support, and researches opportunity for the molecular design of biological and chemical drugs. Moreover, modern society has higher requirements for biopharmaceuticals, which generally needs the features of high efficiency, non-toxic or low toxicity and strong targeting. As more and more structures of proteins relating to drug-targets are resolved through experimental methods, drug molecular design methods based on protein receptors become more feasible and important. Drug molecular design methods based on protein receptors are generally analyzed based on the three-dimensional structures of proteins and ligands, which makes the discovery of lead compounds more rational, and more scientific design can be carried out. With the accumulation of relevant experimental data and the development of algorithms such as deep learning, more scientific drug molecular design can be carried out, which speeds up the development process of new drugs to some extent and is more conducive to exploring corresponding molecular mechanisms. In this paper, the common strategies of protein receptor based drug molecular design methods are systematically reviewed and prospected. [ABSTRACT FROM AUTHOR]

The biological functions of enzymes are largely determined by their three-dimensional structures and the solvent environments they exist. Therefore, improving properties of structures and solvent environments of enzymes is a feasible way to optimize their functions and rational design. From the perspective of real application, molecular design methods can provide effective solutions to enzyme engineering. Currently, there are two research directions in the molecular design of enzymes, including improving the catalytic activity and stability of enzymes. Studying methods of enzyme molecular design is helpful to the investigation of protein biological mechanisms. In recent years, bioinformatics methods have been widely used in enzyme molecular design in the academia community. In this paper, the enzyme design background, strategies and some classical cases are systematically summarized. [ABSTRACT FROM AUTHOR]

Copyright of Chinese Journal of Bioinformatics is the property of Bioinformatics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)