Systematic evaluation of computational tools to predict the effects of mutations on protein-ligand binding affinity in the absence of experimental structures.

Abstract excerpt

Drug resistance caused by mutations is a significant global health concern. One way to better understand this phenomenon is by studying changes in protein-ligand binding affinity upon mutation. While recent advances in protein modelling, such as AlphaFold2 and AlphaFold3, have transformed structural assessments, their utility in predicting mutation-induced binding affinity changes remains underexplored. We...

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