Free Energy Method Set 1 (Stage 2) -

Grand Challenge 2

Free Energy Set 1 (Stage 2) - Kendall's Tau

Free Energy Set 1 (Stage 2) - 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 Full FE Method?
4botu Julien Michel Julien Michel 14 0.16 0.15 2.38 0.45 alchemical free energy protocol with average network analysis using same charge compounds and partial charge scaling FESetup, NetworkX Free energy
nszkx Bogdan Iorga Bogdan Iorga 13 0.25 0.17 2.36 0.57 Alchemical Free Energy Calculation Gromacs Free energy
olv52 Julien Michel Julien Michel 14 0.11 0.18 1.81 0.46 alchemical free energy protocol with average network analysis using same charge compounds FESetup, NetworkX Free energy
x8jt0     0 nan nan nan nan eTOX ALLIES eTOX ALLIES Structure-based scoring