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protein-ligand docking rescoring with interfaceAnalyzer

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protein-ligand docking rescoring with interfaceAnalyzer


 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 



Post Situation: 
Sat, 2020-12-19 03:59



  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



  Jong hui

Sun, 2020-12-20 18:45


  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



Sun, 2020-12-20 21:10