Development of novel ALOX15 inhibitors combining dual machine learning filtering and fragment substitution optimisation approaches, molecular docking and dynamic simulation methods,Journal of Enzyme inhibition and Medicinal Chemistry

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Development of novel ALOX15 inhibitors combining dual machine learning filtering and fragment substitution optimisation approaches, molecular docking and dynamic simulation methods
Journal of Enzyme inhibition and Medicinal Chemistry ( IF 5.6 ) Pub Date : 2024-01-12 , DOI: 10.1080/14756366.2024.2301756
Yinglin Liao ₁ , Peng Cao ₂ , Lianxiang Luo _{3,

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Affiliation

The oxidation of unsaturated lipids, facilitated by the enzyme Arachidonic acid 15-lipoxygenase (ALOX15), is an essential element in the development of ferroptosis. This study combined a dual-score...

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