期刊
EXPERT OPINION ON DRUG DISCOVERY
卷 14, 期 8, 页码 791-803出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/17460441.2019.1615435
关键词
De novo drug design; medicinal chemistry; structure-based drug design; ligand-based drug design; fragment-based drug design; drug discovery; selectivity
资金
- Zurich University of Applied Sciences (ZHAW)
- Insubria University
Introduction: The development of drug candidates with a defined selectivity profile and a unique molecular structure is of fundamental interest for drug discovery. In contrast to the costly screening of large substance libraries, the targeted de novo design of a drug by using structural information of either the biological target and/or structure-activity relationship data of active modulators offers an efficient and intellectually appealing alternative.Areas covered: This review provides an overview on the different techniques of de novo drug design (ligand-based drug design, structure-based drug design, and fragment-based drug design) and highlights successful examples of this targeted approach toward selective modulators of therapeutically relevant targets.Expert opinion: De novo drug design has established itself as a very efficient method for the development of potent and selective modulators for a variety of different biological target classes. The ever-growing wealth of structural data on therapeutic targets will certainly further enhance the importance of de novo design for the drug discovery process in the future. However, a consistent use of the terminology of de novo drug design in the scientific literature should be sought.
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