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About: This area contains static-exports of 3D physical property subsets to support the tranche browser. 3D Tranches are refreshed every quarter (each file is timestamped). Supported by NIH GM71896 to JJI.
Caveat Emptor: We do not guarantee the quality of any molecule for any purpose and take no responsibility for errors arising from the use of this database. ZINC is provided in the hope that it will be useful, but you must use it at your own risk.License: 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: chemistry4biology at gmail dot com.
Physico-chemical property space in 3D is organized into 121 first-level tranches: size and polarity. Within each of these, we subdivide into a further four dimensions: reactivity, purchasability, pH and charge. This results in a six-dimensional space, as follows:
The 3D tranches are found online at http://files.docking.org/3D/. You may also be interested in 2D tranches. Within each second level tranche are SMILES (.smi), data (.txt) and structure (.mol2.gz, .sdf.gz, .pdbqt.gz, .db2.gz, .db.gz) files. The dates indicate when the tranche was last built, and is sortable online.
Questions, problems, comments -> chemistry4biology at gmail dot com. Tuesday, July 17, 2018
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