GC4 Affinity Prediction - BACE (Stage 2)

Grand Challenge 4 - Affinity Prediction - BACE (Stage 2)

Kendall's τ

Legend
△ - Structure Based; ◯ - Ligand Based; ▢ - Free Energy
Gray Fill - Manual Intervention
Orange Outline - Machine Learning

RMSEc

Legend
△ - Structure Based; ◯ - Ligand Based; ▢ - Free Energy
Gray Fill - Manual Intervention
Orange Outline - Machine Learning

Pearson's r

Legend
△ - Structure Based; ◯ - Ligand Based; ▢ - Free Energy
Gray Fill - Manual Intervention
Orange Outline - Machine Learning

Spearman's ρ

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
4tb6s Liu CongKen dill 34 -0.1 0.12 -0.17 0.17 -0.17 0.15 1.6 0.16 laufer_seed meld (0.3.10) chimera (1.10.1) openbabel (2.4.1) mdtraj( 1.9.1) cpptraj (v17.00b) antechamber tleap protein forcefield amber ff14sb ligand forcefield gaff (1.8) water model tip3p free_energy
34b20 Thomas EvangelidisPavel hobza 34 0.1 0.12 0.16 0.17 0.09 0.18 10.03 1.22 sqm-cosmo_allwat homoligalign, sqm/cosmo protein forcefield amber14sb ligand forcefield gaff2 water model tip3p structure_based_scoring
eupjg Thomas EvangelidisPavel hobza 34 0.16 0.12 0.22 0.17 0.12 0.16 10.52 1.63 sqm-cosmo_nowat homoligalign, sqm/cosmo protein forcefield amber14sb ligand forcefield gaff2 water model tip3p structure_based_scoring
37fp6 Thomas EvangelidisPavel hobza 34 0.1 0.12 0.16 0.17 0.09 0.18 10.03 1.21 sqm-cosmo_selwat homoligalign, sqm/cosmo protein forcefield amber14sb ligand forcefield gaff2 water model tip3p structure_based_scoring
nbjaz Thomas EvangelidisPavel hobza 34 0.14 0.11 0.21 0.17 0.15 0.18 9.18 1.14 sqm-cosmo2_allwat homoligalign, sqm/cosmo2 protein forcefield amber14sb ligand forcefield gaff2 water model tip3p structure_based_scoring
n4kfo Thomas EvangelidisPavel hobza 34 0.2 0.11 0.31 0.16 0.18 0.15 9.64 1.36 sqm-cosmo2_nowat homoligalign, sqm/cosmo2 protein forcefield amber14sb ligand forcefield gaff2 water model tip3p structure_based_scoring
20eu5 Thomas EvangelidisPavel hobza 34 0.14 0.11 0.21 0.17 0.15 0.18 9.18 1.16 sqm-cosmo2_selwat homoligalign, sqm/cosmo2 protein forcefield amber14sb ligand forcefield gaff2 water model tip3p structure_based_scoring
87eyt Thomas EvangelidisThomas evangelidis 34 0.28 0.12 0.37 0.16 0.39 0.15 1.33 0.14 deepscaffopt_fcfpl_ecfpl_2dpp_nolossweights deepscaffopt ligand_based_scoring
37yqv Thomas EvangelidisThomas evangelidis 34 0.15 0.12 0.21 0.17 0.27 0.17 1.39 0.15 deepscaffopt_only2dpp_nolossweights deepscaffopt ligand_based_scoring
0drpa Thomas EvangelidisThomas evangelidis 34 0.29 0.11 0.41 0.15 0.4 0.15 1.33 0.14 deepscaffopt_onlyecfpl_nolossweights deepscaffopt ligand_based_scoring
2c4r7 Thomas EvangelidisThomas evangelidis 34 0.15 0.12 0.2 0.17 0.24 0.17 1.5 0.16 deepscaffopt_onlyfcfpl_nolossweights deepscaffopt ligand_based_scoring
u2v0p Paul FrancoeurDavid koes 34 0.31 0.11 0.44 0.14 0.49 0.12 1.27 0.15 aligned autodock vina rdkit/gnina/smina structure_based_scoring
gdczi Paul FrancoeurDavid koes 34 0.36 0.1 0.53 0.13 0.54 0.12 1.3 0.14 aligned cnn rdkit/gnina/smina structure_based_scoring
36ac0 Anatoly ChernyshevAnatoly chernyshev 34 0.09 0.12 0.11 0.18 0.13 0.16 1.44 0.16 bace macrocyclic inhibitors autodock vina 1.1.2 ucsf chimera 1.13.1 (http//www.cgl.ucsf.edu/chimera/) with vina interface plugin pdbbind database 2018 (http//www.pdbbind.org.cn) ms excel structure_based_scoring
yz8ty Paul FrancoeurDavid koes 34 0.22 0.12 0.3 0.17 0.38 0.15 1.36 0.16 blind autodock vina rdkit/gnina/smina structure_based_scoring
k2xai Paul FrancoeurDavid koes 34 0.17 0.13 0.23 0.18 0.25 0.19 1.43 0.16 blind cnn rdkit/gnina/smina structure_based_scoring
7jdsb Léa/sukanya El khoury/sasmalDavid l. mobley 34 0.01 0.13 0.02 0.18 0.05 0.18 8.14 0.84 chimera/omega/hybrid/mm-gbsa chimera/omega 3.0.8/hybrid 3.2.0.2/mm-gbsa/amber16 structure_based_scoring
nc872 Léa/sukanya El khoury/sasmalDavid l. mobley 34 0.04 0.13 0.06 0.18 0.07 0.17 9.02 1.04 chimera/omega/hybrid/mm-pbsa chimera, omega 3.0.8/hybrid 3.2.0.2/mm-pbsa/amber16 structure_based_scoring
h0znk Xianjin XuXiaoqin zou 34 -0.16 0.11 -0.25 0.16 -0.23 0.15 1.98 0.2 cnnscore-bace tensorflow structure_based_scoring
rsq0i Xianjin XuXiaoqin zou 34 -0.27 0.1 -0.38 0.14 -0.39 0.14 2.32 0.23 cnnscore-pl tensorflow structure_based_scoring
0oaoj Duc NguyenGuo-wei wei 34 0.26 0.12 0.36 0.16 0.35 0.14 1.35 0.14 deep learning package ag/dg/tdl-bp/schrodinger structure_based_scoring
i2y56 Kaifu/duc Gao/nguyenGuo-wei wei 34 0.1 0.12 0.15 0.17 0.18 0.14 1.42 0.15 deep-learning-package-d ag/dg/tdl-bp/schrodinger structure_based_scoring
5q8bw Duc NguyenGuo-wei wei 34 0.09 0.11 0.14 0.16 0.23 0.18 1.4 0.15 deep-learning-package-d ag/dg/tdl-bp/schrodinger structure_based_scoring
8frur Kaifu/duc Gao/nguyenGuo-wei wei 34 0.42 0.09 0.6 0.11 0.52 0.1 1.24 0.13 deep-learning-package-dc ag/dg/tdl-bp/schrodinger structure_based_scoring
j2ydn Duc NguyenGuo-wei wei 34 0.18 0.11 0.23 0.17 0.12 0.18 1.57 0.2 deep-learning-package-dc ag/dg/tdl-bp/schrodinger structure_based_scoring
bxuha Menglun/duc Wang/nguyenGuo-wei wei 34 0.25 0.09 0.37 0.13 0.37 0.12 1.34 0.14 deep-learning-package-mlc ag/dg/tdl-bp/schrodinger structure_based_scoring
ae6kd Menglun/duc Wang/nguyenGuo-wei wei 34 0.3 0.11 0.42 0.14 0.46 0.13 1.29 0.14 deep-learning-package-mlcl ag/dg/tdl-bp/schrodinger structure_based_scoring
jp82q Xianjin XuXiaoqin zou 34 0.04 0.13 0.06 0.18 0.05 0.19 1.67 0.21 itscore2 itscore structure_based_scoring
unkrk Ye ZouHo-leung ng 34 0.11 0.13 0.16 0.18 0.19 0.18 1.47 0.17 nnscore yasara/open drug discovery toolkit structure_based_scoring
ung7y Ye ZouHo-leung ng 34 0.22 0.12 0.29 0.17 0.28 0.17 1.38 0.14 rf-score v3 yasara/open drug discovery toolkit structure_based_scoring
5mxnz Alejandro Varela rialGianni de fabritiis 34 0.59 0.08 0.79 0.09 0.79 0.08 1.22 0.14 skeledock kdeep htmd1.13.8/rdkit2018.03.4/kdeep structure_based_scoring