De Novo KOR Antagonists Datasets
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https://zenodo.org/record/7877933
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资源简介：
Datasets used as input, generated or analyzed in the manuscript De Novo Design of κ-Opioid Receptor Antagonists Using a Generative Deep Learning Framework:
1. Pre-training Dataset #1 (4.6 million compounds from ZINC 20): zinc20_train.csv (494 MB)
2. Pre-training test set (0.5 million compounds from ZINC 20): zinc20_test.csv (55 MB)
3. Pre-training test scaffolds set (0.5 million compounds from ZINC 20): zinc20_test_scaffolds.csv (57 MB)
4. Pre-training Dataset #2 (2,056 compounds from ChEMBL with IC50 data): chembl30_kor_inhibitors.csv (144 KB)
5. 169 compounds prioritized for chemical synthesis on the basis of their similarity to JDTic's interactions with KOR: prioritized_169candidates_from1M_by_SIFt_Tc.csv (17 KB)
All datasets are in Simplified Molecular Input Line Entry System (SMILES) format.
创建时间：
2023-04-29
