Advances and Challenges in Protein-Ligand Docking
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Open Access
- 18 August 2010
- journal article
- review article
- Published by MDPI AG in International Journal of Molecular Sciences
- Vol. 11 (8), 3016-3034
- https://doi.org/10.3390/ijms11083016
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.Keywords
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