Charting a Path to Success in Virtual Screening
Abstract
:1. Introduction
2. Ligand Structures
2.1. Accurate 3D Geometries
2.2. Tautomers and Protonation States
2.3. Charges
2.4. Physicochemical Properties
3. Target Structure
3.1. Structure Quality
3.2. Structure Clean-Up
3.3. Protonation States
3.4. Coordinating Metal Ions, Co-Factors and Waters
3.5. Structure Conformation
3.6. Binding Site Selection
4. Scoring Function and Search Method
5. Results and Assay
5.1. Hit Selection
5.2. Hit Validation
6. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Forli, S. Charting a Path to Success in Virtual Screening. Molecules 2015, 20, 18732-18758. https://doi.org/10.3390/molecules201018732
Forli S. Charting a Path to Success in Virtual Screening. Molecules. 2015; 20(10):18732-18758. https://doi.org/10.3390/molecules201018732
Chicago/Turabian StyleForli, Stefano. 2015. "Charting a Path to Success in Virtual Screening" Molecules 20, no. 10: 18732-18758. https://doi.org/10.3390/molecules201018732