Dear colleagues,
I have read the Glide user guide (https://isp.ncifcrf.gov/files/isp/uploads/2010/07/gli55_user_manual.pdf) but I am a little bit confused. Is it possible to just calculate the score without doing the raking of compounds in Glide?
I will really appreciate all the help that can be provided!
Hugs,
Stellamaris
By scoring and ranking what do you mean ? i mean what 's wrong with the ranking? It would be helpful if you could elaborate the problem. If i am guessing it correctly you want to score all the ligand molecules without loosing any of them during the filtering process?
Dear Rajest, thank you so much for your help.
In this case, I just want to get the score but I do not want the compounds to be ranked. I am trying to do it through the command line. but I am confused about the arguments I have to use to do that.
Do you still need me to elaborate on what I am trying to do? I will be more very pleased to do it.
Best regards,
Stellamaris
Command line? whats wrong with the interface ? you are using Schrödinger( maestro) right?
Dear Rajesh Pal,
There is nothing wrong with the command line but I would like to do it thorough the command line because I have more than one million compounds. Then it is very difficult or almost impossible to do it one by one :) I am not using Maestro. I am not using any graphical interface, just the command line. I am just using glide (command line)
Hugs,
Stellamaris
Well, even if you have more than a million compounds, you can use the maestro interface to do it in one go. You need to use the high throughput virtual screening module. You don't have to do it one by one.
If you are looking for some help with the command line, I have never used it for glide. So, i don't know. Hope this helps.
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