These databases have been provided to us under collaborative
agreements with each respective vendor. Molecules in the original catalogs
may not appear in ZINC because they do not pass our filters, or they have
not been processed yet. ZINC may be used free of charge for research
by individuals and institutions. Whereas you are free to share
the results of a ZINC search or a screen of
molecules from ZINC, you may not redistribute major portions of ZINC without
the express written permission of
John Irwin.
The paper for the TCM Database @ Taiwan is Chen CY-C (2011) TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico. PLoS ONE 6(1): e15939. doi:10.1371/journal.pone.0015939. Additional usage notes may be found below the table. |
The following limits are in effect:
We have generated protonated forms in 3 pH ranges. The reference structure ("ref") is a single representative structure at pH 7. The middle pH range ("mid") contains additional protonated forms obtained by titrating protons with pKa between 5.75 and 8.25. The low pH range ("lo") contains additional protonated forms between pH 4.5-7 and the high pH range ("hi") contains additional protonation forms between pH 7-9.5. Databases are divided into chunks for easier download. mol2 and sdf slices are 100MB or less uncompressed. Flexibase are 160MB or less uncompressed. To download all files in the usual pH range (5.75-8.25) use "Usual". To download databases for metalloenzymes use "Metal", which adds the pH range 7-9.5 to usual above. For the entire pH range 4.5-9.5 please use "All". We also offer tables of Molecular Properties, purchasing information, and Inchi files. A product of
BCIRC, the
Bioinfomatics and Chemical Informatics Research Center @ UCSF.
Last updated Aug 6, 2009.
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