protein-ligand docking rescoring with interfaceAnalyzer

Member Site › Forums › Rosetta 3 › Rosetta 3 – Applications › protein-ligand docking rescoring with interfaceAnalyzer

Viewing 2 reply threads
  • Author
    Posts
    • December 19, 2020 at 11:59 am #3652
      Anonymous

         Hi 

         My name is Jong hui Hong

         I’d like to rescore docking result structure made by Rosetta-script application with InterfaceAnalyzer

         But InterfaceAnalyzer application binary couldn’t be found in binary folder ( rosetta-source/main/source/bin) .

         Is there any other folder for that application ?

         It seems that InterfaceAnalyzer source is there in Rosetta source

         Can there be something wrong with my rosetta installation?

         Any kind of suggestion or answer would be appreciated 

         Thanks

         Regards

      • December 21, 2020 at 2:45 am #15659
        Anonymous

           

            Sorry,

            I should find it more carefully.

            InterfaceAnalyzer binary was found int rosetta_soruce/main/source/bin/InterfaceAnalyzer.static.linuxgccrelease

            With InterfaceAnalyzer, I want to rescore my docked conformer to get the interface_delta_X,

            In result INTERFACE DELTA SASA was there. but it was SASA not energy like interface_delta_X

            Can I get the interface_delta_X with InterfaceAnalyzer ?

            If not, How can I calculate interface_delta_X with my docked_ conformer?

            Really appreate for your help

            Thanks

            Regards

            Jong hui

        • December 21, 2020 at 5:10 am #15660
          Anonymous

             

              When I rescore each complex conformer generated by Rosetta script based docking , I also use score_jd2 and total_score is also in the result.

             But there is a huge difference between the total_score obtained by score_jd2( 282.232) and the total_score obtained after docking run(-888)

             I tried my best to understand what’s going insdie. But I could’nt

             How can I reproduce the total_score value obtained after docking run?

             Any kind of suggestion would be welcomed

            Thanks

            Regards

        • Author
          Posts
        Viewing 2 reply threads
        • You must be logged in to reply to this topic.