Effective Use of Empirical Data for Virtual Screening against APJR GPCR Receptor
Abstract
:1. Introduction
2. Results
2.1. Receptor Structural Analysis
2.2. Receptor Preparation
2.3. Ligand Library Preparation
2.4. Docking Pose Analysis
2.5. Fast Stage II rescoring
2.6. Ensemble Docking
3. Discussion
4. Materials and Methods
4.1. Molecular Modelling
4.2. Molecular Simulations
4.3. Library Assembly
4.4. Docking
4.5. Analysis
5. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
Appendix A
References
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AUC | AUC Ratio | |
---|---|---|
minE | 0.142 | 1 |
avgE | 0.164 | 1.154 |
BStot | 0.464 | 3.267 |
BS1 | 0.664 | 4.676 |
BScritical | 0.656 | 4.619 |
AUC | AUC Ratio | |
---|---|---|
Modelini | 0.664 | 1.000 |
MD | 0.665 | 1.001 |
HMC | 0.725 | 1.091 |
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Manoliu, L.C.E.; Martin, E.C.; Milac, A.L.; Spiridon, L. Effective Use of Empirical Data for Virtual Screening against APJR GPCR Receptor. Molecules 2021, 26, 4894. https://doi.org/10.3390/molecules26164894
Manoliu LCE, Martin EC, Milac AL, Spiridon L. Effective Use of Empirical Data for Virtual Screening against APJR GPCR Receptor. Molecules. 2021; 26(16):4894. https://doi.org/10.3390/molecules26164894
Chicago/Turabian StyleManoliu, Laura C. E., Eliza C. Martin, Adina L. Milac, and Laurentiu Spiridon. 2021. "Effective Use of Empirical Data for Virtual Screening against APJR GPCR Receptor" Molecules 26, no. 16: 4894. https://doi.org/10.3390/molecules26164894