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Updated: Jun 15, 2026

Protein Target Prediction and Validation of Small Molecule Compound
Published on: February 23, 2024
Using protein-ligand docking to assess the chemical tractability of inhibiting a protein target
1Cancer & Infection Discovery, AstraZeneca, Alderley Park, Macclesfield SK104TG, UK. richard.a.ward@astrazeneca.com
Abstract:
Assessing the difficulty of inhibiting a specific protein by a small molecule can be highly valuable in risk-assessment and prioritization of a new target. In particular, when the disease linkage for a number of targets is broadly similar, being able to identify the most tractable can have a significant impact on informing target selection. With an increasing focus against new and novel protein classes, being able to assess the most likely targets to yield lead-like chemical start points can guide the selection and the lead-generation strategy implemented. This study exploits protein-ligand docking studies on published protein x-ray crystal structures to provide guidance on the feasibility of identifying small molecule inhibitors against a range of targets.
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