Article

Ensemble docking for intrinsically disordered proteins

2025-01-26

Abstract excerpt

Intrinsically disordered proteins (IDPs) are implicated in many human diseases and are increasingly being pursued as drug targets. Conventional structure-based drug design methods that rely on well-defined binding sites are however, largely unsuitable for IDPs. Here, we present computationally efficient ensemble docking approaches to predict the relative affinities of small molecules to IDPs and characterize their...

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Identifiers and source

Literature Corpus work: f697767f-784e-55f6-92e5-0a0bf258d938
DOI: 10.1101/2025.01.23.634614

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