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Multi-Scale Modeling in Drug Discovery Against Infectious Diseases

[ Vol. 19 , Issue. 19 ]


Alejandro Speck-Planche*   Pages 1560 - 1563 ( 4 )


This work discusses the idea that drug discovery, instead of being performed through a series of filtering-based stages, should be viewed as a multi-scale optimization problem. Here, the most promising multi-scale models are analyzed in terms of their applications, advantages, and limitations in the search for more potent and safer chemicals against infectious diseases. Multi-scale de novo drug design is highlighted as an emerging paradigm, able to accelerate the discovery of more effective antimicrobial agents.


Antimicrobial, infectious diseases, mtk-QSBER, multi-scale de novo drug design, pharmacokinetic, toxicity.


Department of Chemistry, Institute of Pharmacy, I.M. Sechenov First Moscow State Medical University, Trubetskaya str., 8, b. 2, 119992, Moscow

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