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EnOpt-ing for Accuracy: Refining the Art of Ensemble Docking (dataset) - MaRDI portal

EnOpt-ing for Accuracy: Refining the Art of Ensemble Docking (dataset)

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Dataset:6726104



DOI10.5281/zenodo.13147117Zenodo13147117MaRDI QIDQ6726104

Dataset published at Zenodo repository.

Jacob D. Durrant, Roshni Bhatt, Ann Wang

Copyright license: Creative Commons Attribution 4.0 International



Description

This dataset contains files related to the manuscript "EnOpt-ing for Accuracy: Refining the Art of Ensemble Docking" by Bhatt, Wang, and Durrant. The compound_libraries_smiles.zip file includes SMILES representations of known active compounds and decoy/inactive compounds used in the docking studies described in the manuscript. Three additional files (ache_enopt.zip, dud-e_enopt.zip, and lit-pcba_enopt.zip) contain the input and output files for the EnOpt runs corresponding to the AChE, DUD-E, and LIT-PCBA datasets, respectively.






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