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Front Pharmacol. 2018 Jul 18;9:787. doi: 10.3389/fphar.2018.00787. eCollection 2018.

Current Strategies and Applications for Precision Drug Design.

Wang C1,2,3, Xu P2,3, Zhang L4, Huang J2,3, Zhu K1, Luo C2,3.

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School of Biological Science and Technology, University of Jinan, Jinan, China.
Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China.
School of Pharmacy, University of Chinese Academy of Sciences, Beijing, China.
School of Pharmacy, Fudan University, Shanghai, China.


Since Human Genome Project (HGP) revealed the heterogeneity of individuals, precision medicine that proposes the customized healthcare has become an intractable and hot research. Meanwhile, as the Precision Medicine Initiative launched, precision drug design which aims at maximizing therapeutic effects while minimizing undesired side effects for an individual patient has entered a new stage. One of the key strategies of precision drug design is target based drug design. Once a key pathogenic target is identified, rational drug design which constitutes the major part of precision drug design can be performed. Examples of rational drug design on novel druggable targets and protein-protein interaction surfaces are summarized in this review. Besides, various kinds of computational modeling and simulation approaches increasingly benefit for the drug discovery progress. Molecular dynamic simulation, drug target prediction and in silico clinical trials are discussed. Moreover, due to the powerful ability in handling high-dimensional data and complex system, deep learning has efficiently promoted the applications of artificial intelligence in drug discovery and design. In this review, deep learning methods that tailor to precision drug design are carefully discussed. When a drug molecule is discovered, the development of specific targeted drug delivery system becomes another key aspect of precision drug design. Therefore, state-of-the-art techniques of drug delivery system including antibody-drug conjugates (ADCs), and ligand-targeted conjugates are also included in this review.


antibody-drug conjugates; computational modeling; deep learning; ligand-targeted conjugates; precision drug design; precision medicine

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