Building Covalent Libraries

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Here are your instructions for building libraries for covalent docking.


Using ligands with hot functionality in screening quantities

http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/catalog.purchasable%20eq%2050&structure%20contains%20COc1ccccc1?count=all
  • Tag covalent attachment point
  • Build dockable libraries from SMILES

Building libraries by reaction using building blocks in preparative quantities

http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/catalog.purchasable%20eq%2050&catalog.bb%20eq%20true&structure%20contains%20COc1ccccc1?count=all
  • use reactsmi.py in the DOCK 3.7 distribution to perform the reaction
  • Tag covalent attachment point
  • Build dockable libraries from SMILES


Tag covalent attachment point

  • show how to do it here


Build dockable libraries from SMILES

  • assumes you have tagged the covalent attachment point, as above
  • molecules may be purchased directly, or have been created by reaction, above.


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