Benchmarking ensemble docking methods as a scientific outreach project
J. L. Gan, D. Kumar, C. Chen, B. C. Taylor, B. R. Jagger, R. E. Amaro, C. T. Lee
High school students benchmarked ensemble docking methods for ligand affinity prediction in a drug discovery challenge, finding Cathepsin S challenging and exploring advanced techniques.
bioRxiv · Oct 2, 2020 · PreprintScientific Communication & Education