TY  - JOUR
AU  - Carloni, Paolo
AU  - Rossetti, Giulia
AU  - Müller, Christa E.
TI  - Rational Design of Ligands with Optimized Residence Time
JO  - ACS pharmacology & translational science
VL  - 8
IS  - 2
SN  - 2575-9108
CY  - Washington, DC
PB  - ACS Publications
M1  - FZJ-2025-01925
SP  - 613 - 615
PY  - 2025
N1  - Open access
AB  - Residence 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
LB  - PUB:(DE-HGF)16
DO  - DOI:10.1021/acsptsci.4c00740
UR  - https://juser.fz-juelich.de/record/1040558
ER  -