all ECFP4 of ChEMBL25 and ZINC20 as JSON dict
收藏DataCite Commons2023-02-28 更新2024-08-18 收录
下载链接：
https://figshare.com/articles/dataset/ChEMBL_and_ZINC_ECFP_dictionnaries_for_whitelisting/20937427/2
下载链接
链接失效反馈官方服务：
资源简介：
2 JSON dict that list the connectivity features (key) ECFP2 and 4as detected by the GetMorganFingerprint function of the RDkit program. One files encompass all the 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 also ECFP(2 and4) encountered in either the ZINC20. 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>
提供机构：
figshare
创建时间：
2023-02-15
