LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design
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Training datasets used for LibINVENT publication https://doi.org/10.1021/acs.jcim.1c00469. The datasets used for training of the prior: <strong>purged_chembl_sliced.smi.gz:</strong> The CHEMBl 27 compounds, filtered according to the rules described in the manuscript and sliced according to the reaction rules. <strong>chembl_train.smi.gz:</strong> The purged, sliced dataset used for model training. The DRD2 compounds are removed as described in the manuscript.
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Zenodo创建时间：
2022-06-09
