Free Energy Method Set 1 (Stage 1) -

Grand Challenge 2

Free Energy Set 1 (Stage 1) - Kendall's Tau

Free Energy Set 1 (Stage 1) - RMSEc

Submission ID Group/PI name Submitter Name Number of ligands Kendalls Tau Kendalls Tau Error RMSEc (kcal/mol) RMSEc Uncertainty Protocol Name from Protocol File List of Software Packages Used Method Type
0psyy Julien Michel Julien Michel 14 0.03 0.22 1.91 0.37 alchemical free energy protocol with average network analysis and only uncharged compounds FESetup, NetworkX Free energy
6xixa Merck Yuan Hu 0 nan nan nan nan MMGBSA ranking Prediction from 20 replicates of molecular dynamics simulations Glide, Gold, Amber-MMGBSA Structure-based scoring