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dockingvina [2014/03/29 21:42]
rkiss
dockingvina [2014/03/29 21:58]
flack [Limits]
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 ===== Limits ===== ===== Limits =====
  
-The Docking (Vina) filter available in the [[freepackage|Free package]] is limited to 500 input molecules per month. If you need more, [[subscriptionpackages|subscribe]] to our Docking (Vina) package.+The Docking (Vina) filter available in the [[freepackage|Free package]] is limited to 10000 input molecules per month. If you need more, [[subscriptionpackages|subscribe]] to our Docking (Vina) package.
  
 ===== Docking protocol ===== ===== Docking protocol =====
  
 Docking (Vina) workflow step requires input ligands with a valid 3D structure, therefore the input ligand collection is prepared for docking as follows. Unknown or undefined tetrahedral stereocenters and cis-trans double bonds are converted into well-defined centers and double bonds by the stereoisomer generator of mcule. Molecules failed to dock are skipped. To ensure that molecule conversions did not affect the identity of the molecule, InChI strings of the docking input and output are compared and in case of InChI mismatch, the molecule is skipped. Docking (Vina) workflow step requires input ligands with a valid 3D structure, therefore the input ligand collection is prepared for docking as follows. Unknown or undefined tetrahedral stereocenters and cis-trans double bonds are converted into well-defined centers and double bonds by the stereoisomer generator of mcule. Molecules failed to dock are skipped. To ensure that molecule conversions did not affect the identity of the molecule, InChI strings of the docking input and output are compared and in case of InChI mismatch, the molecule is skipped.
dockingvina.txt ยท Last modified: 2014/03/29 21:58 by flack