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Updated: Jun 6, 2026

Protein Target Prediction and Validation of Small Molecule Compound
Published on: February 23, 2024
Advances and challenges in protein-ligand docking
1Dalton Cardiovascular Research Center, University of Missouri, Columbia, MO 65211, USA;
Abstract:
Molecular docking is a widely-used computational tool for the study of molecular recognition, which aims to predict the binding mode and binding affinity of a complex formed by two or more constituent molecules with known structures. An important type of molecular docking is protein-ligand docking because of its therapeutic applications in modern structure-based drug design. Here, we review the recent advances of protein flexibility, ligand sampling, and scoring functions-the three important aspects in protein-ligand docking. Challenges and possible future directions are discussed in the Conclusion.
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