Hi guys, just a note for when LIDAEUS is fixed:
You can make more than one run in LIDAEUS, but of course each time you do you add to the job queue. So if you have not received your results email, there is no point in submitting another job. The "test" set contains only 1000 compounds, so you can submit these types of jobs as often as you like as practice.
BUT ... some of the libraries are huge and take hours to run. So do not submit a job using such a library unless you are 100% you have perfected your input files. "Perfected" means running on test sets and then sending your files etc. to me before running the big job so I can check them.
Your workflow ought to look something like this:LIDAEUS dock CAMELSICK2 multiconformer library (this is the latest one) -> dock top 10,000 in Vina -> dock top 1,000 in Autodock -> analyse top 100 in Stardrop -> write about top 10.
Note the results you get from LIDAEUS using this library will contain multiple conformations of the same molecules as it's a multiconformer library (to somewhat get around the fact that LIDAEUS is a rigid-body docking program). Different conformations of the same compound will have the _1, _2 etc. suffix after the DRH number.
Let me know once you get to this point and I'll show you how to remove these duplicates (they're not necessary for Vina/Autodock as they treat the ligands as flexible).