Legend
△ - Structure Based; ◯ - Ligand Based; ▢ - Free Energy
Gray Fill - Manual Intervention
Orange Outline - Machine Learning
Legend
△ - Structure Based; ◯ - Ligand Based; ▢ - Free Energy
Gray Fill - Manual Intervention
Orange Outline - Machine Learning
Legend
△ - Structure Based; ◯ - Ligand Based; ▢ - Free Energy
Gray Fill - Manual Intervention
Orange Outline - Machine Learning
Legend
△ - Structure Based; ◯ - Ligand Based; ▢ - Free Energy
Gray Fill - Manual Intervention
Orange Outline - Machine Learning
Receipt ID | Submitter Name | PI/Group Name | Number of Ligands | Kendall's τ | Kendall's τ Error | Spearman's ρ | Spearman's ρ Error | Pearson's r | Pearson's r Error | RMSEc | RMSEc Error | Method Name | Software | Method Type |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7f74g | Sukanya/lea Sasmal/el khoury | David mobley | 34 | 0.17 | 0.12 | 0.22 | 0.17 | 0.2 | 0.17 | 8.17 | 0.7 | chimera/omega/hybrid/mm-gbsa | amber18 for md, amber16 for mmpbsa.py protein forcefield amberff19sb ligand forcefield gaff2 water model tip3p | structure_based_scoring |
7x3ay | Thomas Evangelidis | Pavel hobza | 34 | 0.25 | 0.11 | 0.36 | 0.16 | 0.34 | 0.14 | 8.27 | 0.93 | sqm-cosmo_selwat | homoligalign, sqm/cosmo protein forcefield amber14sb ligand forcefield gaff2 water model tip3p | structure_based_scoring |
yuxiz | 34 | 0.01 | 0.11 | 0.03 | 0.17 | 0.07 | 0.15 | 4.7 | 0.49 | dock_mmpbsa | autodock vina 1.1.2/rdkit 2018.03.1/openbabel/pymol/fkcombu/acpype/gromacs 5.1.5/g_mmpbsa protein forcefield amber99sb-ildn ligand forcefield gaff water model tip3p | structure_based_scoring | ||
efemt | Pin Chen | Chen Pin | 34 | 0.01 | 0.1 | 0.05 | 0.16 | 0.07 | 0.14 | 1.73 | 0.17 | pin chen | schrodinger (2018-2) protein forcefield opls_2005 ligand forcefield opls_2005 water model no water model is used in this method | structure_based_scoring |
aa6sn | Thomas Evangelidis | Pavel hobza | 34 | 0.13 | 0.13 | 0.19 | 0.18 | 0.22 | 0.16 | 9.61 | 1.17 | sqm-cosmo2_selwat | homoligalign, sqm/cosmo2 protein forcefield amber14sb ligand forcefield gaff2 water model tip3p | structure_based_scoring |
gcjgs | Alejandro Varela rial | Gianni de fabritiis | 34 | 0.11 | 0.11 | 0.17 | 0.17 | 0.17 | 0.16 | 1.47 | 0.16 | deltadelta skeledock | htmd1.13.8/acemd3/rdkit2018.03.4/mmenergy/deltadelta protein forcefield amber ligand forcefield amber water model tip3 | ligand_based_scoring |
cphi3 | Andre Stander | Dr andre stander | 34 | 0.28 | 0.11 | 0.41 | 0.15 | 0.41 | 0.14 | 1.73 | 0.2 | g_mmpbsa | gromacs, g_mmpbsa, acpype protein forcefield amber ligand forcefield gaff amber14 water model tip3p | structure_based_scoring |
af8gx | Thomas Evangelidis | Pavel hobza | 34 | 0.12 | 0.12 | 0.19 | 0.17 | 0.23 | 0.16 | 9.35 | 1.05 | sqm-cosmo2_nowat | homoligalign, sqm/cosmo2 protein forcefield amber14sb ligand forcefield gaff2 water model tip3p | structure_based_scoring |
oytcm | Sukanya/lea Sasmal/el khoury | David mobley | 34 | 0.13 | 0.11 | 0.23 | 0.16 | 0.15 | 0.13 | 12.91 | 2.09 | chimera/omega/hybrid/mm-pbsa | amber18 for md, amber16 for mmpbsa.py protein forcefield amberff19sb ligand forcefield gaff2 water model tip3p | structure_based_scoring |
nos76 | Thomas Evangelidis | Pavel hobza | 34 | 0.24 | 0.1 | 0.38 | 0.15 | 0.35 | 0.14 | 8.19 | 0.94 | sqm-cosmo_nowat | homoligalign, sqm/cosmo protein forcefield amber14sb ligand forcefield gaff2 water model tip3p | structure_based_scoring |
t4eb6 | Jingxiao Bao | John zhang group | 34 | 0.42 | 0.1 | 0.58 | 0.12 | 0.6 | 0.11 | 1.55 | 0.17 | as-ie | amber16, ambertools17, as-ie (developed by our own laboratory, doi10.1021/acs.jctc.7b01295) protein forcefield ff14sb ligand forcefield gaff water model tip3p | free_energy |
xswg3 | Thomas Evangelidis | Thomas evangelidis | 34 | 0.11 | 0.14 | 0.18 | 0.19 | 0.19 | 0.19 | 9.64 | 0.75 | deepscaffopt_fcfp_ecfp | deepscaffopt | ligand_based_scoring |
xhxwo | Thomas Evangelidis | Thomas evangelidis | 34 | 0.16 | 0.13 | 0.24 | 0.17 | 0.32 | 0.17 | 1.39 | 0.15 | deepscaffopt_onlyfcfp | deepscaffopt | ligand_based_scoring |
fmju8 | Thomas Evangelidis | Thomas evangelidis | 34 | 0.14 | 0.14 | 0.2 | 0.19 | 0.25 | 0.19 | 1.42 | 0.18 | deepscaffopt_onlyecfp | deepscaffopt | ligand_based_scoring |
wmkp3 | Xianjin Xu | Xiaoqin zou | 34 | -0.25 | 0.11 | -0.37 | 0.15 | -0.36 | 0.14 | 2.14 | 0.2 | bace1_cnnscore | tensorflow | structure_based_scoring |
fdspa | Paul Francoeur | David koes | 34 | -0.33 | 0.1 | -0.49 | 0.14 | -0.45 | 0.13 | 10.53 | 0.84 | aligned autodock vina | rdkit/gnina/smina | structure_based_scoring |
xuqp2 | Paul Francoeur | David koes | 34 | -0.28 | 0.12 | -0.39 | 0.17 | -0.41 | 0.16 | 10.48 | 0.87 | blind cnn | rdkit/gnina/smina | structure_based_scoring |
bejbw | Paul Francoeur | David koes | 34 | 0.04 | 0.13 | 0.07 | 0.18 | 0.09 | 0.18 | 9.79 | 0.77 | blind autodock vina | rdkit/gnina/smina | structure_based_scoring |
dtyvb | Paul Francoeur | David koes | 34 | 0.11 | 0.13 | 0.15 | 0.18 | 0.12 | 0.18 | 9.74 | 0.82 | aligned cnn | rdkit/gnina/smina | structure_based_scoring |
ugrpw | Bo Wang | Ho-leung ng | 34 | 0.24 | 0.11 | 0.35 | 0.15 | 0.13 | 0.13 | 31.53 | 12.03 | omega/smina-vinardo/rf-score | omega 3/datawarrior 4.7.3/smina version apr. 29, 2017 with vinardo scoring function/rf-score vs v2 | structure_based_scoring |
ri7k3 | Xianjin Xu | Xiaoqin zou | 34 | 0.21 | 0.11 | 0.29 | 0.16 | 0.25 | 0.17 | 1.41 | 0.15 | itscore2 | itscore | structure_based_scoring |
m20gt | Rodrigo Quiroga | Villarreal marcos | 34 | 0.31 | 0.09 | 0.48 | 0.12 | 0.45 | 0.11 | 1.47 | 0.14 | 2vinardo-beta | rdkit / mgltools/ smina (modified) | structure_based_scoring |