Would you like to...

Print this page

Email this page

Post a comment

Subscribe me

Add to favorites

User Opinions

85% 14% (7 votes)

---

How would you rate this answer?

Helpful

Not helpful Help us improve. Why was this unhelpful?

Thank you for rating this answer.

Start LeadIT in commandline mode: leadit --commandline

It is of course possible to calculate a rescoring for a given complex. You can use the command SCORE that can be found in the menu DOCKING/ANALYZE. In this submenu you will also find further commands to analyze docking poses or given complex structures. For all commands you can use the keywords 'fix' and 'ref' instead of a docking entry number.

'fix' uses the coordinates previously read in with LIGAND/READ

'ref' uses the coordinates previously read in with LIGAND/READREF

For more details please see the user guide and search for „special commands for analyzing docking results (ANALYZE)“ .

Please note that you need a prepared receptor structure also for re-scoring, because the FlexX score depends on the orientation of hydrogen atoms.