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Keyword: protein-ligand binding affinity ×Clear all

1 claim from 1 paper

1. Computer Science › Computational Drug Discovery Methods

   Predicting Mutation-Induced Relative Protein-Ligand Binding Affinity Changes via Conformational Sampling and Diversity Integration with Subsampled Alphafold2 in Few-Shot Learning

   Xie, Lu, Zhang et al. · bioRxiv (Cold Spring Harbor Laboratory) · 2025

   The paper proposes a few-shot method combining AlphaFold2 subsampling, ensemble docking and Siamese learning to predict how mutations change protein-ligand binding affinity, tested on 31 ABL kinase variants.

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   1. UncheckedThe authors' method gave a higher Spearman correlation for five of six tyrosine kinase inhibitors across 31 ABL mutants when estimating relative binding affinities.“By benchmarking on the Tyrosine kinase inhibitors (TKI) dataset and the direct binding affinity using the refined set of PDBbind database, our proposed approach achieves an increased Spearman correlation coefficient for five out of six TKI molecules across 31 mutants when estimating relative bindin…”