Article

A Biophysical Derisking Strategy for Non-ATP Kinase Ligand Site Classification: The ABL1/Asciminib Myristoyl-Pocket Benchmark

2026-05-21

Abstract excerpt

<title>Abstract</title> <p>Correct ligand-site assignment is a prerequisite for interpreting molecular dynamics simulations of non-ATP kinase ligands. In computational chemistry and structure-based drug discovery, apparent ligand stability does not by itself establish correct binding-site occupation, wrong-site exclusion, or experimental relevance. Here, we use the public ABL1/asciminib system as a positive-contr...

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Literature Corpus work: bfe83ba6-da9e-5c08-bc73-ee7f1ccf2f75
DOI: 10.21203/rs.3.rs-9770049/v1

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