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cieplinski-tobiasz / smina-docking-benchmark

MIT License
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Docking score of Zinc Database #7

Open HeJunhong1107 opened 1 year ago

HeJunhong1107 commented 1 year ago

thanks for the work， and would you please help me the location or pathway to docking score with zinc database that you mentioned in the paper。

cieplinski-tobiasz commented 1 year ago

Hi, Sorry for late answer. Currently we are not authorized to share the ZiNC subset with docking scores, but I'll try to obtain an approval for it and share the dataset.

As a workaround, you can dock the molecules from ZiNC on your own, using scripts from the package. Please refer to ZINC Baseline paragraph from the paper for details how we sampled the molecules.