Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular docking
Paper
• 2406.05738 • Published
Datasets:
ligand stringlengths 7 13 | protein stringclasses 7 values | score float64 -30.2 3.17k |
|---|---|---|
CHEMBL3666759 | nlrp3 | -8.458 |
CHEMBL5178681 | adcy5 | -5.862 |
CHEMBL1449210 | map3k15 | -7.79 |
CHEMBL4528842 | cfhr5 | -5.536 |
CHEMBL4942707 | map3k15 | -6.297 |
CHEMBL4573764 | tyk2 | -6.416 |
CHEMBL184343 | ankh | -6.304 |
CHEMBL3187960 | tyk2 | -4.638 |
CHEMBL1951613 | adcy5 | -0.785 |
CHEMBL5084277 | nlrp3 | -8.073 |
CHEMBL285962 | slc30a8 | -6.215 |
CHEMBL3981701 | adcy5 | -7.121 |
CHEMBL103957 | map3k15 | -7.054 |
CHEMBL1367680 | tyk2 | -4.142 |
CHEMBL3691333 | ankh | -6.878 |
CHEMBL1871173 | tyk2 | -8.699 |
CHEMBL36182 | adcy5 | -6.4 |
CHEMBL2107002 | tyk2 | -4.606 |
CHEMBL199434 | cfhr5 | -6.462 |
CHEMBL4959929 | map3k15 | -7.516 |
CHEMBL3185151 | slc30a8 | -7.372 |
CHEMBL1592918 | slc30a8 | -5.837 |
CHEMBL1300062 | adcy5 | -8.079 |
CHEMBL3289116 | nlrp3 | -8.519 |
CHEMBL4093023 | cfhr5 | -9.204 |
CHEMBL1672339 | adcy5 | -5.824 |
CHEMBL54883 | map3k15 | -5.975 |
CHEMBL1500646 | ankh | -4.959 |
CHEMBL562549 | slc30a8 | -7.44 |
CHEMBL1566424 | map3k15 | -8.585 |
CHEMBL4877739 | slc30a8 | -7.875 |
CHEMBL1892328 | tyk2 | -7.473 |
CHEMBL5087804 | tyk2 | -8.051 |
CHEMBL2068746 | adcy5 | -7.009 |
CHEMBL4763467 | nlrp3 | -11.058 |
CHEMBL4471944 | map3k15 | -7.606 |
CHEMBL325780 | slc30a8 | -7.46 |
CHEMBL1989861 | nlrp3 | -8.291 |
CHEMBL3445846 | adcy5 | -7.437 |
CHEMBL1613252 | ankh | -5.473 |
CHEMBL3291076 | map3k15 | -7.081 |
CHEMBL3936122 | map3k15 | -7.188 |
CHEMBL1545994 | map3k15 | -7.259 |
CHEMBL4558481 | adcy5 | -9.159 |
CHEMBL4741736 | adcy5 | 0.996 |
CHEMBL4762873 | nlrp3 | -9.366 |
CHEMBL1790926 | slc30a8 | -6.084 |
CHEMBL3775455 | ankh | -6.464 |
CHEMBL4782547 | tyk2 | -7.381 |
CHEMBL4776698 | cfhr5 | -6.148 |
CHEMBL4636174 | adcy5 | -8.217 |
CHEMBL4588123 | ankh | -6.641 |
CHEMBL4531981 | adcy5 | -6.728 |
CHEMBL139640 | tyk2 | -7.426 |
CHEMBL327672 | map3k15 | -6.857 |
CHEMBL1968694 | nlrp3 | -7.098 |
CHEMBL4764034 | tyk2 | -3.945 |
CHEMBL1876722 | map3k15 | -9.659 |
CHEMBL3463701 | tyk2 | -5.297 |
CHEMBL1513110 | map3k15 | -7.618 |
CHEMBL179073 | cfhr5 | -6.529 |
CHEMBL32862 | cfhr5 | -6.076 |
CHEMBL4750584 | map3k15 | -7.17 |
CHEMBL2380486 | cfhr5 | -6.442 |
CHEMBL1830861 | slc30a8 | -7.149 |
CHEMBL1430941 | ankh | -5.94 |
CHEMBL3470904 | map3k15 | -6.301 |
CHEMBL4940195 | nlrp3 | -6.884 |
CHEMBL131690 | slc30a8 | -8.035 |
CHEMBL3286461 | ankh | -6.48 |
CHEMBL1434454 | tyk2 | -7.137 |
CHEMBL1428619 | cfhr5 | -6.122 |
CHEMBL3127807 | tyk2 | -8.161 |
CHEMBL1585029 | map3k15 | -6.234 |
CHEMBL2381561 | nlrp3 | -8.184 |
CHEMBL4079077 | adcy5 | 7.99 |
CHEMBL4932724 | ankh | -6.785 |
CHEMBL1461296 | cfhr5 | -6.122 |
CHEMBL3906840 | ankh | -7.263 |
CHEMBL1330267 | slc30a8 | -7 |
CHEMBL1669698 | map3k15 | -6.6 |
CHEMBL4900525 | ankh | -6.43 |
CHEMBL4297378 | tyk2 | -5.169 |
CHEMBL97841 | adcy5 | -6.13 |
CHEMBL1310090 | map3k15 | -7.716 |
CHEMBL4279897 | map3k15 | -7.827 |
CHEMBL1405306 | cfhr5 | -6.872 |
CHEMBL3218452 | ankh | -4.825 |
CHEMBL117408 | adcy5 | -6.438 |
CHEMBL1300677 | nlrp3 | -6.847 |
CHEMBL466356 | map3k15 | -6.552 |
CHEMBL4966513 | ankh | -6.07 |
CHEMBL4214634 | nlrp3 | -8.183 |
CHEMBL2362910 | adcy5 | -1.686 |
CHEMBL1719453 | slc30a8 | -8.637 |
CHEMBL4929723 | slc30a8 | -5.596 |
CHEMBL1526806 | ankh | -6.383 |
CHEMBL1995765 | adcy5 | -6.143 |
CHEMBL3139505 | nlrp3 | -6.927 |
CHEMBL4291131 | slc30a8 | -7.022 |
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