Differences

This shows you the differences between two versions of the page.

--- 1clickdocking [2013/02/25 15:30] – [Docking protocol] rkiss
+++ 1clickdocking [2013/02/25 15:34] – [Docking protocol] rkiss
@@ Line 60: / Line 60: @@
 -U “None” (no clean-up)
-**6. Docking with [[http://vina.scripps.edu/|AutoDock Vina]]**
+**6. Docking**
-To ensure that molecule conversions did not affect the identity of the molecule, InChI strings of the input ligand and output conformer are compared and in case of InChI mismatch, the results are discarded.
+Docking calculations are carried out by [[http://vina.scripps.edu/|AutoDock Vina]] with default parameters. The best four docking poses are stored. To ensure that the identity of the molecule is not modified during docking InChI strings of the input ligand and output conformer are compared and in case of InChI mismatch, the results are discarded.