AI Article Synopsis
- Nucleic acid-ligand interactions are important in many cellular processes and are gaining attention in drug discovery.
- Traditional molecular docking methods used for protein interactions might not work well for nucleic acids due to their unique properties.
- The review covers current approaches for docking DNA/RNA with ligands, highlighting both their principles and the challenges they face.
Article Abstract
Nucleic acid (NA)-ligand interactions have crucial roles in many cellular processes and, thus, are increasingly attracting therapeutic interest in drug discovery. Molecular docking is a valuable tool for studying molecular interactions. However, because NAs differ significantly from proteins in both their physical and chemical properties, traditional docking algorithms and scoring functions for protein-ligand interactions might not be applicable to NA-ligand docking. Therefore, various sampling strategies and scoring functions for NA-ligand interactions have been developed. Here, we review the basic principles and current status of docking algorithms and scoring functions for DNA/RNA-ligand interactions. We also discuss challenges and limitations of current docking and scoring approaches.
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| http://dx.doi.org/10.1016/j.drudis.2021.10.013 | DOI Listing |
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