| 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 |