five

all ECFP4 of ChEMBL25 and ZINC20 as JSON dicts

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DataCite Commons2023-02-28 更新2024-07-29 收录
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https://figshare.com/articles/dataset/ChEMBL_and_ZINC_ECFP_dictionnaries_for_whitelisting/20937427
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2 JSON dicts that list the connectivity features (key) ECFP4 (including the ECFP2) as detected by the GetMorganFingerprint function of the RDkit program. One files encompass all the 556,187 ECFP4 of the substances of ChEMBL25 as downloaded in September 2019 with 1,817,766 unique molecules. It is a large curated database of bioactive molecules. Here the values are 5 ChEMBL references that can be used to represent the fingerprint. <br> The second dict include the 1,156,416 ECFP(2 and 4) encountered in either the ZINC20 or ChEMBL25. ZINC is larger than ChEMBL and is based on commercially available compounds and not restricted to bioactive molecules. It encompass in proportion more inorganic and organometallic compounds than ChEMBL. We have used the already prepared version ZINC20-ML by Artem Cherkasov and Francesco Gentile with all the 1,006,651,037 ZINC20 molecules as of early March 2021. ZINC20-ML is available at https://files.docking.org/zinc20-ML/. <br> <br>
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figshare
创建时间:
2022-09-05
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