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Article

Integrating Conformational Sampling and Siamese Learning to Predict Mutation-Induced Binding Affinity Changes in Abelson Tyrosine Kinase and Its Ligands.

Journal of chemical theory and computation - 8 Sept 2026

Xie Liangxu, Ma Teng, Lu Xiaohua, Zhang Dawei, Xu Lei, Yang Mingjun, Jeong Young-Seob, Chang Shan, Xu Xiaojun

Abstract excerpt

Predicting the impact of mutations on protein-ligand binding affinity is crucial in drug discovery, particularly in addressing drug resistance and repurposing existing drugs. Conventional structure-based methods are often limited by their reliance on static cocrystal structures. To address this, we integrate AlphaFold 2 (AF2) subsampling with a Siamese neural network to predict mutation-induced changes in the...

Read the complete abstract on PubMed

Topics

Ligands
Mutation
Proto-Oncogene Proteins c-abl
Protein Conformation
Protein Binding
Thermodynamics

Methodology Data sources Editorial policy Privacy Delete account & data About Contact Helena Bioinformatics

Protein Kinase Inhibitors

Tyrosine Kinase Inhibitors

Neural Networks, Computer

Humans

Molecular Dynamics Simulation

Source

Identifiers

PMID: 42223122
DOI: 10.1021/acs.jctc.6c00695

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 24 Oct 2026.

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