CReM fragment databases
收藏Zenodo2025-08-20 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.16909328
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资源简介：
These are fragment databases created from ChEMBL22, ChEMBL33 and Enamine stock libraries. All libraries were created from compounds with no alerts according to BMS, Dundee, Glaxo, Inpharmatica and PAINS rules.
sa2 or sa25 in file names designate whether compounds which were used for fragmentation were prefiltered by synthetic accessibility (SA) score SA <= 2 or SA <= 2.5.
Fragments in ChEMBL22 have maximum 20 heavy atoms of 12 if hac12 in in the file nameFragments in ChEMBL33 and Enamine have maximum size 15.
More details may be found here https://qsar4u.com/pages/crem.php
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Zenodo
创建时间：
2025-08-20
