Dear all,
I am trying to using MCSS in combination with the Enumerate from Fragments protocol. Firstly, I divided a small molecule into 3 parts and then docked them into a protein. Secondly, I tried to fuse these fragments together with the Enumerate from Fragments protocol in the Pharmcophore protocol set, however, the process always end up with "Error" status. Anybody can tell me why? Below is the information list in the "Output.log". By the way, I wonder whether I should use the "Enumerate from Fragments" protocol to joint the Fragments obtained from the MCSS. Thanks in advance!
Output.log
[2009-10-26 10:51:36] ------------------------------------
[2009-10-26 10:51:36] Protocol Name = 'Protocols/Accelrys Discovery Studio/Discovery Studio/Pharmacophore/Enumerate from Fragments'
[2009-10-26 10:51:36] User Name = 'Knight'
[2009-10-26 10:51:36] Run ID = '{E61246C1-1DD0-CD58-6F37-CFFDE1982720}'
[2009-10-26 10:51:38] Client message: 'Preparing fraglink.'
[2009-10-26 10:51:38] Client message: 'Running fraglink.'
[2009-10-26 10:51:38] Started running 'fraglink'
[2009-10-26 10:51:39] Finished running 'fraglink'
[2009-10-26 10:51:39] [ERROR] fraglink Failed.
[2009-10-26 10:51:39] Client message: 'fraglink Failed.
'
[2009-10-26 10:51:40] Final message: 'ligands: A, B, C'
I am trying to using MCSS in combination with the Enumerate from Fragments protocol. Firstly, I divided a small molecule into 3 parts and then docked them into a protein. Secondly, I tried to fuse these fragments together with the Enumerate from Fragments protocol in the Pharmcophore protocol set, however, the process always end up with "Error" status. Anybody can tell me why? Below is the information list in the "Output.log". By the way, I wonder whether I should use the "Enumerate from Fragments" protocol to joint the Fragments obtained from the MCSS. Thanks in advance!
Output.log
[2009-10-26 10:51:36] ------------------------------------
[2009-10-26 10:51:36] Protocol Name = 'Protocols/Accelrys Discovery Studio/Discovery Studio/Pharmacophore/Enumerate from Fragments'
[2009-10-26 10:51:36] User Name = 'Knight'
[2009-10-26 10:51:36] Run ID = '{E61246C1-1DD0-CD58-6F37-CFFDE1982720}'
[2009-10-26 10:51:38] Client message: 'Preparing fraglink.'
[2009-10-26 10:51:38] Client message: 'Running fraglink.'
[2009-10-26 10:51:38] Started running 'fraglink'
[2009-10-26 10:51:39] Finished running 'fraglink'
[2009-10-26 10:51:39] [ERROR] fraglink Failed.
[2009-10-26 10:51:39] Client message: 'fraglink Failed.
'
[2009-10-26 10:51:40] Final message: 'ligands: A, B, C'