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001040558 1001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b0$$eCorresponding author$$ufzj
001040558 245__ $$aRational Design of Ligands with Optimized Residence Time
001040558 260__ $$aWashington, DC$$bACS Publications$$c2025
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001040558 520__ $$aResidence time (RT) refers to the duration that a drug remains bound to its target, affecting its efficacy and pharmacokinetic properties. RTs are key factors in drug design, yet the structure-based design of ligands with desired RTs is still in its infancy. Here, we propose that a combination of cutting-edge molecular dynamics-based methods with classical computer-aided ligand design can help identify ligands that bind not only with high affinity to their target receptors but also with the required residence time to fully exert their beneficial action without causing undesired side effects
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001040558 7001_ $$0P:(DE-Juel1)145921$$aRossetti, Giulia$$b1
001040558 7001_ $$00000-0002-0013-6624$$aMüller, Christa E.$$b2
001040558 773__ $$0PERI:(DE-600)2934670-8$$a10.1021/acsptsci.4c00740$$gVol. 8, no. 2, p. 613 - 615$$n2$$p613 - 615$$tACS pharmacology & translational science$$v8$$x2575-9108$$y2025
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