GC3 Affinity Ranking - Cathepsin S (Stage 2)

Grand Challenge 3 - Affinity Ranking - Cathepsin S (Stage 2)

Kendall's τ

Spearman's ρ

Receipt ID Submitter Name PI/Group Name Number of Ligands Kendall's τ Kendall's τ Error Spearman's ρ Spearman's ρ Error Method Name Software Method Type
5q575 Thomas EvangelidisThomas evangelidis 136 -0.09 0.06 -0.14 0.08 scaffopt_md1ns_score7 ligprep v33013 scaffopt structure-based scoring
qkqsm    136 0.23 0.06 0.35 0.08 amber/mmpbsa/elie amber method 4 structure-based scoring
ju2xy    136 0.3 0.06 0.43 0.08 amber/mmpbsa/elie amber method 1 structure-based scoring
q2k8y Polo LamMax totrov 136 0.39 0.05 0.53 0.07 icm/apf 3d qsar molsoft icm 3.8-7 structure-based scoring
bzokd Jocelyn SunseriDavid koes 136 0.13 0.06 0.19 0.08 autodock vina baseline docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. structure-based scoring
e4emg Thomas EvangelidisThomas evangelidis 136 0.32 0.05 0.47 0.07 scaffopt_md100ps_score4 ligprep v33013 scaffopt structure-based scoring
82caf Manon R̩auMatthieu montes 136 -0.07 0.06 -0.11 0.08 corina-smina-hyde hyde (seesar 2016-12-08) structure-based scoring
ymv87 Duc NguyenGuo-wei wei 136 0.2 0.06 0.28 0.09 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
ytpea Alejandro Varela rialComputational biophysics 136 0.06 0.06 0.1 0.08 kdeep-maxalign kdeep structure-based scoring
3rq3v Manon R̩auMatthieu montes 136 0.02 0.06 0.02 0.09 corina-manual-hyde hyde (seesar 2016-12-08) structure-based scoring
ged3j Thomas EvangelidisThomas evangelidis 136 -0.1 0.06 -0.15 0.09 scaffopt_md5ns_score7 ligprep v33013 scaffopt structure-based scoring
yf20t Zixuan CangGuo-wei wei 136 0.21 0.06 0.31 0.08 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
sdrvf Zixuan CangGuo-wei wei 136 0.2 0.05 0.32 0.08 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
nmwas Thomas EvangelidisThomas evangelidis 136 0.32 0.05 0.47 0.07 scaffopt_md1ns_score4 ligprep v33013 scaffopt structure-based scoring
c5evt Manon R̩auMatthieu montes 136 -0.05 0.06 -0.08 0.08 corina-smina-hyde hyde (seesar 2016-12-08) structure-based scoring
ahjs8 Thomas EvangelidisThomas evangelidis 136 -0.21 0.05 -0.31 0.08 scaffopt_md100ps_score6 ligprep v33013 scaffopt structure-based scoring
72jcr Jonathan BohmannMedicinal and process chemistry 136 0.09 0.06 0.13 0.09 rhodium hts rhodium hts 380e9-x9 structure-based scoring
c5x0g Thomas EvangelidisThomas evangelidis 136 0.09 0.06 0.13 0.09 scaffopt_md100ps_score8 ligprep v33013 scaffopt structure-based scoring
0uw5s Xiaoqin ZouXiaoqin zou 136 0.12 0.06 0.19 0.09 itscore2 itscore2 structure-based scoring
wpted Thomas EvangelidisThomas evangelidis 136 -0.23 0.05 -0.33 0.08 scaffopt_md1ns_score6 ligprep v33013 scaffopt structure-based scoring
mamxv Bentley WingertCarlos camacho 136 0.28 0.05 0.4 0.08 dock_cross smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 structure-based scoring
jphve Thomas EvangelidisThomas evangelidis 136 0.06 0.06 0.09 0.09 scaffopt_md5ns_score8 ligprep v33013 scaffopt structure-based scoring
utbio Manon R̩auMatthieu montes 136 0.05 0.06 0.07 0.08 corina-smina-hyde hyde (seesar 2016-12-08) structure-based scoring
aiems Bentley WingertCarlos camacho 136 0.26 0.05 0.38 0.08 align_close smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 structure-based scoring
r27n0 Bentley WingertCarlos camacho 136 -0.02 0.06 -0.04 0.09 min_cross smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 structure-based scoring
winxm Thomas EvangelidisThomas evangelidis 136 0.05 0.06 0.08 0.09 scaffopt_md1ns_score8 ligprep v33013 scaffopt structure-based scoring
suv4t Bentley WingertCarlos camacho 136 0.18 0.06 0.26 0.08 align_cross smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 structure-based scoring
dzgy3 Manon R̩auMatthieu montes 136 -0.02 0.06 -0.02 0.09 corina-smina-hyde hyde (seesar 2016-12-08) structure-based scoring
pgrod Zixuan CangGuo-wei wei 136 0.21 0.05 0.32 0.08 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
pnuar Xiaoqin ZouXiaoqin zou 136 -0.02 0.06 -0.03 0.08 mmpbsa amber11 structure-based scoring
6jekk Duc NguyenGuo-wei wei 136 0.17 0.06 0.24 0.09 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
0y60p    136 0.13 0.06 0.2 0.08 amber/mmpbsa/elie amber method 2 structure-based scoring
vo0rj Jocelyn SunseriDavid koes 136 0.2 0.05 0.29 0.08 cnn docking with scoring model ranking docking performed with gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina , conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. structure-based scoring
0rsgu Manon R̩auMatthieu montes 136 -0.12 0.06 -0.18 0.08 corina-smina-hyde hyde (seesar 2016-12-08) structure-based scoring
us47h Jocelyn SunseriDavid koes 136 0.12 0.06 0.18 0.08 cnn docking with affinity model ranking docking performed with gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina , conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. structure-based scoring
3pj6r Thomas EvangelidisThomas evangelidis 136 0.31 0.05 0.45 0.07 scaffopt_md5ns_score9 ligprep v33013 scaffopt structure-based scoring
zuqyu Thomas EvangelidisThomas evangelidis 136 0.04 0.06 0.06 0.08 scaffopt_md5ns_score1 ligprep v33013 scaffopt structure-based scoring
28doa Alejandro Varela rialComputational biophysics 136 -0.04 0.06 -0.05 0.08 kdeep-maxalign-minenergy kdeep, acemd3, rdock structure-based scoring
57ic5 Bentley WingertCarlos camacho 136 0.09 0.06 0.15 0.09 min_cross smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 structure-based scoring
0jqya Xiaoqin ZouXiaoqin zou 136 0.03 0.06 0.04 0.09 vina score vina score structure-based scoring
64egd Thomas EvangelidisThomas evangelidis 136 -0.02 0.06 -0.04 0.08 scaffopt_md1ns_score1 ligprep v33013 scaffopt structure-based scoring
e3r6j Thomas EvangelidisThomas evangelidis 136 0.31 0.05 0.45 0.07 scaffopt_md5ns_score4 ligprep v33013 scaffopt structure-based scoring
rp8z7 Xiaoqin ZouXiaoqin zou 136 0.26 0.06 0.37 0.08 vina score vina score structure-based scoring
8mwbq Jonathan BohmannMedicinal and process chemistry 136 0.16 0.06 0.23 0.09 rhodium hts rhodium hts 380e9-x9 structure-based scoring
87zi5 Thomas EvangelidisThomas evangelidis 136 -0.02 0.05 -0.04 0.08 scaffopt_md100ps_score1 ligprep v33013 scaffopt structure-based scoring
2fyqj Bentley WingertCarlos camacho 136 0.3 0.05 0.45 0.08 dock_close smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 structure-based scoring
ew7jj Xiaoqin ZouXiaoqin zou 136 0.06 0.05 0.1 0.08 itscore2 itscore2 structure-based scoring
pf7ru Corentin/bryan/loic/dylan Bedart/dafniet/dreano/serillonM2 isdd students - paris-diderot university 136 0.07 0.06 0.11 0.09 m2isdd_protocol mgltools 1.5.6 / autodocktools 1.5.6 / open babel 2.3.2 / open-source pymol 1.7.x / knime 3.4.0 + vsprep (gally, j. m., bourg, s., do, q.-t., aci-s̬che, s., bonnet, p., mol. inf., 36, 1700023 (2017)) / autodock vina 1.1.2 structure-based scoring
r8m2d Thomas EvangelidisThomas evangelidis 136 -0.12 0.06 -0.18 0.08 scaffopt_md100ps_score7 ligprep v33013 scaffopt structure-based scoring
wr7fr    136 0.12 0.06 0.18 0.09 pose filter ensemble (pfe) plus chemguass4 scoring method discovery studio 2017/omega 2.5/oedocking 3.0/pfe structure-based scoring
v7vfg Alexandre BonvinAlexandre bonvin 136 0.11 0.06 0.16 0.09 haddock/prodigy scoring protocol haddock2.2 webserver / devel version of prodigy-lig structure-based scoring
ya3fb Jocelyn SunseriDavid koes 136 0.18 0.06 0.26 0.08 autodock vina docking with cnn scoring model rescoring docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn scoring model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. structure-based scoring
mwpoo    136 0.18 0.06 0.26 0.08 amber/mmpbsa/elie amber method 1 structure-based scoring
0usne Thomas EvangelidisThomas evangelidis 136 -0.22 0.06 -0.32 0.08 scaffopt_md5ns_score6 ligprep v33013 scaffopt structure-based scoring
onria Maria KadukovaSergei grudinin 136 0.27 0.06 0.39 0.08 convex-pl/autodock vina 2 openbabel/rdkit/convex-pl/autodock vina/pymol structure-based scoring
gaizz    136 0.28 0.06 0.39 0.09 amber/mmpbsa/elie amber method 1 structure-based scoring
354pj Bentley WingertCarlos camacho 136 0.22 0.06 0.31 0.09 align_cross smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 structure-based scoring
mht0p Zixuan CangGuo-wei wei 136 0.18 0.05 0.28 0.08 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
r63dp Duc NguyenGuo-wei wei 136 0.18 0.06 0.26 0.08 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
ouj30 Thomas EvangelidisThomas evangelidis 136 0.32 0.05 0.47 0.07 scaffopt_md1ns_score9 ligprep v33013 scaffopt structure-based scoring
k84ej Manon R̩auMatthieu montes 136 0.05 0.05 0.08 0.08 corina-smina-hyde hyde (seesar 2016-12-08) structure-based scoring
5d0rq Duc NguyenGuo-wei wei 136 0.16 0.06 0.24 0.08 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
zy8nj Manon R̩auMatthieu montes 136 0.04 0.06 0.06 0.09 corina-smina-hyde hyde (seesar 2016-12-08) structure-based scoring
fugpp Thomas EvangelidisThomas evangelidis 136 0.32 0.05 0.47 0.07 scaffopt_md100ps_score9 ligprep v33013 scaffopt structure-based scoring
zs02r Maria KadukovaSergei grudinin 136 0.27 0.06 0.38 0.08 convex-pl/autodock vina 1 openbabel/rdkit/convex-pl/autodock vina/pymol structure-based scoring
y0ivb Jocelyn SunseriDavid koes 136 0.18 0.06 0.26 0.08 autodock vina docking with cnn affinity model rescoring docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn affinity model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. structure-based scoring
jj4w4 Manon R̩auMatthieu montes 136 0.05 0.06 0.07 0.08 corina-smina-hyde hyde (seesar 2016-12-08) structure-based scoring
soaxd Thomas EvangelidisThomas evangelidis 136 0.01 0.06 0.02 0.08 scaffopt_stage2_ligscore1 ligprep v33013 scaffopt ligand-based scoring
2dt4n Thomas EvangelidisThomas evangelidis 136 0.24 0.05 0.36 0.08 scaffopt_stage2_ligscore10 ligprep v33013 scaffopt ligand-based scoring
ci7sz Thomas EvangelidisThomas evangelidis 136 -0.15 0.05 -0.22 0.08 scaffopt_srage2_ligscore6 ligprep v33013 scaffopt ligand-based scoring
3c3tz Thomas EvangelidisThomas evangelidis 136 0.01 0.06 0.02 0.09 scaffopt_stage2_ligscore8 ligprep v33013 scaffopt ligand-based scoring
m0wbu Thomas EvangelidisThomas evangelidis 136 0.01 0.06 0.02 0.09 scaffopt_stage2_ligscore5 ligprep v33013 scaffopt ligand-based scoring
m6yb2 Thomas EvangelidisThomas evangelidis 136 0.34 0.05 0.5 0.07 scaffopt_stage2_ligscore4 ligprep v33013 scaffopt ligand-based scoring
t7ihr Thomas EvangelidisThomas evangelidis 136 -0.13 0.05 -0.2 0.08 scaffopt_stage2_ligscore7 ligprep v33013 scaffopt ligand-based scoring
pi5ne Thomas EvangelidisThomas evangelidis 136 0.3 0.05 0.44 0.07 scaffopt_stage2_ligscore12 ligprep v33013 scaffopt ligand-based scoring