Mimicking Strategy for Protein–Protein Interaction Inhibitor Discovery by Virtual Screening
Abstract
:1. Introduction
2. Integrating Mimicking and Virtual Screening Strategy for Protein–Protein Interaction Inhibitor Discovery
2.1. Virtual Screening for PPI Inhibitor Discovery
2.2. Structure-Based Mimicking Peptide Strategy for PPI Inhibitor Discovery
2.3. Integration of Mimicking Strategies with VS for PPI Inhibitor Discovery
2.3.1. De Novo Peptide Design Approach
2.3.2. Fragment-Based Design Approach
2.3.3. Pharmacophore-Based Design Approach
2.3.4. Integration of Mimicking Strategies with LBVS for PPI Inhibitor Discovery
3. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Types | Pros | Cons | |
---|---|---|---|
SBVS | 1) Pharmacophore-based models | Uses protein structure | Increased screening time |
2) Molecular docking | Not biased toward existing ligand structures | Higher false positives | |
3) Binding site comparisons | Takes protein flexibility into consideration | Oversimplification of scoring functions | |
LBVS | 1) Similarity methods | Simple and fast | Requires existing ligands |
2) QSAR modeling | Less computationally intensive | Poor accuracy | |
3) Pharmacophore-based models | Protein structure information may remain unknown | Lack of consideration of protein structural framework |
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Wu, K.-J.; Lei, P.-M.; Liu, H.; Wu, C.; Leung, C.-H.; Ma, D.-L. Mimicking Strategy for Protein–Protein Interaction Inhibitor Discovery by Virtual Screening. Molecules 2019, 24, 4428. https://doi.org/10.3390/molecules24244428
Wu K-J, Lei P-M, Liu H, Wu C, Leung C-H, Ma D-L. Mimicking Strategy for Protein–Protein Interaction Inhibitor Discovery by Virtual Screening. Molecules. 2019; 24(24):4428. https://doi.org/10.3390/molecules24244428
Chicago/Turabian StyleWu, Ke-Jia, Pui-Man Lei, Hao Liu, Chun Wu, Chung-Hang Leung, and Dik-Lung Ma. 2019. "Mimicking Strategy for Protein–Protein Interaction Inhibitor Discovery by Virtual Screening" Molecules 24, no. 24: 4428. https://doi.org/10.3390/molecules24244428