A multi-stage computational workflow identified and experimentally validated a photoactive PARP1 inhibitor exhibiting 15-fold light-dependent activity increase at 519 nm.
Thermal half-lives of azobenzene derivatives: Virtual screening based on intersystem crossing using a machine learning potential.ACS Central Science2023,9, 166–176
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Computational Design and Experimental Validation of Photoactive PARP1 Inhibitors
A multi-stage computational workflow identified and experimentally validated a photoactive PARP1 inhibitor exhibiting 15-fold light-dependent activity increase at 519 nm.