Leveraging AI to explore structural contexts of post-translational modifications in drug binding.

ABSTRACT: Post-translational modifications (PTMs) play a crucial role in allowing cells to expand the functionality of their proteins and adaptively regulate their signaling pathways. Defects in PTMs have been linked to numerous developmental disorders and human diseases, including cancer, diabetes, heart, neurodegenerative and metabolic diseases. PTMs are important targets in drug discovery, as they can significantly influence various aspects of drug interactions including binding affinity. The structural consequences of PTMs, such as phosphorylation-induced conformational changes or their effects on ligand binding affinity, have historically been challenging to study on a large scale, primarily due to reliance on experimental methods. Recent advancements in computational power and artificial intel

SUBMITTER: Medvedev KE 

PROVIDER: S-EPMC12051291 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature