http://wiki.docking.org/index.php?action=history&feed=atom&title=Building_Covalent_Libraries 2026-05-24T03:33:16Z Revision history for this page on the wiki MediaWiki 1.39.1 http://wiki.docking.org/index.php?title=Building_Covalent_Libraries&diff=8342&oldid=prev 2015-03-11T22:08:29Z

<p>asdf</p> <p><b>New page</b></p><div>Here are your instructions for building libraries for covalent docking. <br /> <br /> <br /> = Using ligands with hot functionality in screening quantities = <br /> <br /> * Search ZINC to find eligible compounds in screening quantities. See [[Covalent libraries for sale]]<br /> <br /> http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/catalog.purchasable%20eq%2050&amp;structure%20contains%20COc1ccccc1?count=all<br /> <br /> * Tag covalent attachment point<br /> * Build dockable libraries from SMILES<br /> <br /> = Building libraries by reaction using building blocks in preparative quantities = <br /> <br /> * Select a reaction [[One step reactions for covalent ligands]]<br /> * Search ZINC for building blocks in preparative quantities<br /> <br /> http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/catalog.purchasable%20eq%2050&amp;catalog.bb%20eq%20true&amp;structure%20contains%20COc1ccccc1?count=all<br /> <br /> * use reactsmi.py in the DOCK 3.7 distribution to perform the reaction<br /> * Tag covalent attachment point<br /> * Build dockable libraries from SMILES<br /> <br /> <br /> == Tag covalent attachment point == <br /> <br /> * show how to do it here<br /> <br /> <br /> <br /> == Build dockable libraries from SMILES ==<br /> <br /> * assumes you have tagged the covalent attachment point, as above<br /> * molecules may be purchased directly, or have been created by reaction, above.<br /> <br /> <br /> Back to [[:Category:Covalent]]<br /> <br /> [[Category:Covalent]]</div>

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