http://wiki.docking.org/index.php?action=history&feed=atom&title=ZINC22%3AGetting_started 2026-04-06T13:53:54Z Revision history for this page on the wiki MediaWiki 1.39.1 http://wiki.docking.org/index.php?title=ZINC22:Getting_started&diff=12809&oldid=prev 2020-08-03T23:05:05Z

<p>aasdf</p> <p><b>New page</b></p><div>ZINC22 is a complete redesign of ZINC. It will become available by 2022. <br /> <br /> The key features of ZINC22 are<br /> * molecules are assigned to fine tranches before loading. A fine tranche is a slice of physical-chemical property space based on two properties: the number of heavy atoms (HAC) and calculated logP.<br /> * each fine tranche is loaded into a separate database where it is normalized and assigned a ZINC ID.<br /> * each fine tranche is processed independently into 3D molecules. It is this independence that makes ZINC22 more scalable than ZINC15/20. <br /> * fine tranches are combined to create the entire ZINC22 database<br /> * molecules are index by Smallworld and searchable by whole molecule similarity using Graph-Edit Distance (GED).<br /> * molecules are also indexed by Arthor and searchable by substructure and patterns (SMARTS). <br /> * molecules are downloadable from files22.docking.org<br /> <br /> [[Category:ZINC22]]</div>

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