Legend
△ - Structure Based; ◯ - Ligand Based
Gray Fill - Manual Intervention
Orange Outline - Machine Learning
Legend
△ - Structure Based; ◯ - Ligand Based
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 | Method Name | Software | Method Type |
|---|---|---|---|---|---|---|---|---|---|---|
| cbfn8 | Alexandre Bonvin | Alexandre bonvin | 459 | 0.34 | 0.03 | 0.49 | 0.04 | cathepsin-specific ligand-similarity based prediction | chemminer, libsvm 3.21 | ligand_based_scoring |
| tdcvf | Thomas Evangelidis | Thomas evangelidis | 459 | 0.54 | 0.03 | 0.72 | 0.03 | deepscaffopt_onlyecfpl_nolossweights | deepscaffopt | ligand_based_scoring |
| bwzzh | Boris Touzeau | Dr jung-hsin lin | 459 | -0.04 | 0.03 | -0.06 | 0.05 | boris | open babel 2.4.1/chimera alpha version 1.14/pafnucy version 1.0 | ligand_based_scoring |
| yf3ro | Jonathan Bohmann | Medicinal and process chemistry | 455 | 0.38 | 0.03 | 0.54 | 0.04 | cndo-eeva-backpropagation | openbabel 2.3.90 cndo program, pople and bevridge (1970) fortran code in "approximate molecular orbital theory", mcgraw-hill, new york, 1970. gnu fortran (ubuntu/linaro 4.8.2-19ubuntu1) 4.8.2 in-house pls regression code | ligand_based_scoring |
| d7b6y | Boris Touzeau | Dr jung-hsin lin | 459 | -0.04 | 0.03 | -0.06 | 0.05 | boris | open babel 2.4.1/chimera alpha version 1.14/pafnucy version 1.0 | ligand_based_scoring |
| tsncn | Jonathan Bohmann | Medicinal and process chemistry | 455 | 0.28 | 0.03 | 0.41 | 0.04 | cndo-eeva-pls | openbabel 2.3.90 cndo program, pople and bevridge (1970) fortran code in "approximate molecular orbital theory", mcgraw-hill, new york, 1970. gnu fortran (ubuntu/linaro 4.8.2-19ubuntu1) 4.8.2 in-house pls regression code | ligand_based_scoring |
| 2v4fk | Thomas Evangelidis | Thomas evangelidis | 459 | 0.52 | 0.03 | 0.7 | 0.03 | deepscaffopt_onlyfcfpl_nolossweights | deepscaffopt | ligand_based_scoring |
| t7nzw | 459 | 0.35 | 0.03 | 0.49 | 0.04 | qsar_machine_learning | python/scikit-learn/rdkit/mordred/pandas/numpy/matplotlib | ligand_based_scoring | ||
| wrrvx | Benjamin Brown | Jens meiler | 459 | -0.11 | 0.03 | -0.16 | 0.05 | bcl standard ann qsar | bcl v3.5, corina v4.1.0 | ligand_based_scoring |
| fghai | Boris Touzeau | Dr jung-hsin lin | 459 | -0.04 | 0.03 | -0.06 | 0.05 | boris | open babel 2.4.1/chimera alpha version 1.14/pafnucy version 1.0 | ligand_based_scoring |
| be0m5 | Thomas Evangelidis | Thomas evangelidis | 459 | 0.52 | 0.03 | 0.7 | 0.03 | deepscaffopt_onlyfcfpl_lossweights | deepscaffopt | ligand_based_scoring |
| iiobx | Jamal Shamsara | Jamal shamsara | 459 | 0.26 | 0.03 | 0.37 | 0.04 | random forest | scikit0.20.1 | ligand_based_scoring |
| ebbiz | Bogdan Iorga | Bogdan iorga | 459 | 0.19 | 0.03 | 0.28 | 0.04 | d3r-gc4-score-phase-2-ligandscoringprotocol-bestscore | cactvs chemoinformatics toolkit v3.433/schr_dinger suite 2018-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 | structure_based_scoring |
| 4ys82 | Eddy/ameerah/sarah/dyane Namur/furjun/naceri/zaarour | M2isdd students | 459 | 0 | 0.03 | 0.01 | 0.05 | m2isdd_3ovx | autodock vina 1.5.6/icon 4.2 | structure_based_scoring |
| c7005 | Florian/mariem/rachel/indusha Bitoo/ghoula/blot/kugathas | Gautier moroy | 459 | 0.17 | 0.03 | 0.26 | 0.04 | m2isdd_group_a_protocol | icon as implemented in ligandscout 4.2 autodocktools 1.5.6 open-source pymol 1.8.x autodock vina 1.1.2 | structure_based_scoring |
| bcwap | Bentley Wingert | Carlos camacho | 459 | 0.16 | 0.03 | 0.24 | 0.05 | dock cross | openbabel 2.3.2 smina apr 2 2016 | structure_based_scoring |
| qi5ev | Duc Nguyen | Guo-wei wei | 459 | 0.48 | 0.03 | 0.67 | 0.03 | deep-learning-package-dc | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
| umbvf | Paul Francoeur | David koes | 459 | 0.02 | 0.03 | 0.03 | 0.05 | blind cnn | rdkit/gnina/smina | structure_based_scoring |
| i0rbd | Menglun/duc Wang/nguyen | Guo-wei wei | 459 | 0.48 | 0.03 | 0.66 | 0.03 | deep-learning-package-mlcl | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
| hx6xg | Eddy/ameerah/sarah/dyane Namur/furjun/naceri/zaarour | M2isdd students | 459 | 0.02 | 0.03 | 0.02 | 0.05 | m2isdd_3iej | autodock vina 1.5.6/icon 4.2 | structure_based_scoring |
| vpnsh | Xianjin Xu | Xiaoqin zou | 459 | -0.1 | 0.03 | -0.15 | 0.05 | itscore2 | itscore | structure_based_scoring |
| ufmt7 | Rodrigo Quiroga | Villarreal marcos | 459 | 0.31 | 0.03 | 0.45 | 0.04 | 2vinardo-beta | rdkit / mgltools/ smina (modified) | structure_based_scoring |
| hfd2g | Hahnbeom Park | Institute for protein design | 459 | 0.22 | 0.03 | 0.31 | 0.04 | rosettagadockranking1 | rosetta (pre-release version, git hash fc616bc278565f41a234093f1dee53b196432524)/corina classic, webserver version/openbabel-2.4.1/antechamber-17.3 | structure_based_scoring |
| x4svd | Polo Lam | Max totrov | 459 | 0.54 | 0.02 | 0.73 | 0.03 | icm dock - iterative apf 3d qsar | molsoft icm 3.8-7b | structure_based_scoring |
| zn6w4 | Cynthia Chen | Rommie amaro | 459 | -0.17 | 0.03 | -0.25 | 0.05 | maestro 2018/amber18/pyemma 2.5.4/openeye omega 2018/openeye docking 2018 | maestro 2018/amber18/pyemma 2.5.4/openeye omega 2018/openeye docking 2018 | structure_based_scoring |
| rfoob | Bentley Wingert | Carlos camacho | 459 | 0.25 | 0.03 | 0.37 | 0.04 | dock close | openbabel 2.3.2 smina apr 2 2016 | structure_based_scoring |
| ejijg | Hahnbeom Park | Institute for protein design | 459 | 0.2 | 0.03 | 0.29 | 0.05 | rosettagadockranking2 | rosetta (pre-release version, git hash fc616bc278565f41a234093f1dee53b196432524)/corina classic, webserver version/openbabel-2.4.1/antechamber-17.3 | structure_based_scoring |
| kohoc | Duc Nguyen | Guo-wei wei | 459 | 0.48 | 0.03 | 0.67 | 0.03 | deep learning package | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
| f5tvg | Alejandro Varela rial | Gianni de fabritiis | 459 | 0.19 | 0.03 | 0.28 | 0.05 | skeledock kdeep | htmd1.13.8/rdkit2018.03.4/kdeep | structure_based_scoring |
| 7pmy0 | Oleg Stroganov | Biomoltech inc. | 459 | 0.09 | 0.03 | 0.14 | 0.05 | lead finder reparametrized on a limited dataset | lead finder | structure_based_scoring |
| ixw4k | 459 | 0.23 | 0.03 | 0.35 | 0.04 | drugitt docking protocol | in-house | structure_based_scoring | ||
| qb2s2 | Kaifu/duc Gao/nguyen | Guo-wei wei | 459 | 0.52 | 0.02 | 0.71 | 0.03 | deep-learning-package-dc | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
| 32ugf | Florian/mariem/rachel/indusha Bitoo/ghoula/blot/kugathas | Gautier moroy | 459 | 0.17 | 0.03 | 0.25 | 0.04 | m2isdd_group_a_protocol | icon as implemented in ligandscout 4.2 autodocktools 1.5.6 open-source pymol 1.8.x autodock vina 1.1.2 | structure_based_scoring |
| da0uv | Xianjin Xu | Xiaoqin zou | 459 | 0 | 0.03 | 0 | 0.05 | cnnscore-cats | tensorflow | structure_based_scoring |
| ut3od | Paul Francoeur | David koes | 459 | 0.21 | 0.03 | 0.31 | 0.04 | blind autodock vina | rdkit/gnina/smina | structure_based_scoring |
| 6vxic | Cynthia Chen | Rommie amaro | 459 | -0.05 | 0.03 | -0.08 | 0.05 | maestro 2018/amber18/gromacs 2018.3/openeye omega 2018/openeye docking 2018 | maestro 2018/amber18/gromacs 2018.3/openeye omega 2018/openeye docking 2018 | structure_based_scoring |
| 3x6na | Menglun/duc Wang/nguyen | Guo-wei wei | 459 | 0.41 | 0.03 | 0.58 | 0.04 | deep-learning-package-mlc | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
| mj5r5 | Yuwei Yang | Yingkai zhang | 459 | 0.23 | 0.03 | 0.34 | 0.04 | smina | smina 2017.4.29 | structure_based_scoring |
| pok3c | Xianjin Xu | Xiaoqin zou | 459 | 0.05 | 0.03 | 0.08 | 0.05 | cnnscore-pl | tensorflow | structure_based_scoring |
| ftxsv | Paul Francoeur | David koes | 459 | -0.03 | 0.03 | -0.04 | 0.05 | aligned cnn | rdkit/gnina/smina | structure_based_scoring |
| cak8o | Eddy/ameerah/sarah/dyane Namur/furjun/naceri/zaarour | M2isdd students | 459 | -0.05 | 0.03 | -0.08 | 0.05 | m2isdd_1glo | autodock vina 1.5.6/icon 4.2 | structure_based_scoring |
| pacij | Paul Francoeur | David koes | 459 | 0 | 0.03 | 0.01 | 0.05 | aligned autodock vina | rdkit/gnina/smina | structure_based_scoring |
| dp8yf | Cynthia Chen | Rommie amaro | 459 | -0.02 | 0.03 | -0.03 | 0.05 | maestro 2018/amber18/pyemma 2.5.4/openeye omega 2018/openeye docking 2018 | maestro 2018/amber18/pyemma 2.5.4/openeye omega 2018/openeye docking 2018 | structure_based_scoring |
| 4upy8 | Yuwei Yang | Yingkai zhang | 459 | 0.21 | 0.03 | 0.3 | 0.05 | deltavinafragxgb_c | chimera(version 1.10.2)/xgboost(version 0.80)/rdkit(version 2018.03.3)/python(version 3.6.3)/msms(version 2.6.1)/mgltools(version 1.5.6)/openbabel(version 2.4.1)/autodock vina(version 1.1.2) | structure_based_scoring |
| qctqm | Yuwei Yang | Yingkai zhang | 459 | 0.14 | 0.03 | 0.2 | 0.05 | deltavinafragxgb_b | chimera(version 1.10.2)/xgboost(version 0.80)/rdkit(version 2018.03.3)/python(version 3.6.3)/msms(version 2.6.1)/mgltools(version 1.5.6)/openbabel(version 2.4.1)/autodock vina(version 1.1.2) | structure_based_scoring |
| e3hk3 | Antonia Mey | Julien michel | 459 | 0.04 | 0.03 | 0.06 | 0.05 | scoring with flare | flare 2.0 revision 34140 | structure_based_scoring |
| jfnt7 | Cynthia Chen | Rommie amaro | 459 | -0.08 | 0.03 | -0.11 | 0.05 | maestro 2018/amber18/openeye omega 2018/openeye docking 2018 | maestro 2018/amber18/openeye omega 2018/openeye docking 2018 | structure_based_scoring |
| hpwia | Oleg Stroganov | Biomoltech inc. | 459 | 0.18 | 0.03 | 0.27 | 0.05 | lead finder reparametrized on an extended dataset | lead finder | structure_based_scoring |
| 0xvrb | Duc Nguyen | Guo-wei wei | 459 | 0.53 | 0.02 | 0.73 | 0.03 | deep-learning-package-d | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
| 3c8nw | Kaifu/duc Gao/nguyen | Guo-wei wei | 459 | 0.53 | 0.02 | 0.73 | 0.03 | deep-learning-package-d | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
| k5bif | Bentley Wingert | Carlos camacho | 459 | 0.23 | 0.03 | 0.33 | 0.04 | dock cross | openbabel 2.3.2 smina apr 2 2016 | structure_based_scoring |
| szm4c | Bogdan Iorga | Bogdan iorga | 459 | 0.17 | 0.03 | 0.26 | 0.04 | d3r-gc4-score-phase-2-ligandscoringprotocol-bestrmsd | cactvs chemoinformatics toolkit v3.433/schr_dinger suite 2018-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 | structure_based_scoring |
| brzue | Woong-hee Shin | Daisuke kihara | 459 | 0.21 | 0.03 | 0.31 | 0.04 | pl-patchsurfer2 | openbabel, omega, and pl-patchsurfer2 | structure_based_scoring |
| 0jzqr | 459 | 0.23 | 0.03 | 0.35 | 0.04 | drugitt docking protocol | in-house | structure_based_scoring | ||
| 8gn6b | Oleg Stroganov | Biomoltech inc. | 459 | 0.28 | 0.03 | 0.42 | 0.04 | leadfinder machine learning predictions | leadfinder, h2o.ai, r | structure_based_scoring |