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Questions related from Stellamaris Ruth Sotomayor
The DUD-E paper https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3405771/ says that their decoys have similar physicochemical properties but different 2-D topologies in relation to the ligands. ¿What...
09 September 2017 8,901 2 View
Dear colleagues, How would you interpret an enrichment factor of 5 that resulted from the evaluation of a molecular docking strategy? Would it mean that within methodology you find 5 times more...
06 June 2017 5,841 3 View
I am trying to calculate SASA scoring function using dock 6.7. However, I am confused about the interpretation of the score. I have obtained: SA_Descriptor Score: 14.15 How could I interpret it?...
05 May 2017 7,535 4 View
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...
05 May 2017 8,259 5 View
Good afternoon, I was wondering if Is there a way to work with a database instead of working with separate files in Autodock? It is computationally expensive to do a process file by file. Since...
04 April 2017 8,641 4 View
What do you think is a good binding pose between a protein and a ligand? What does it have to have to be defined as a good binding pose? What is your definition of a good pose?
03 March 2017 4,542 1 View
Hello :) I have obtained this error during amber file preparation: FATAL: Atom .R.A does not have a type.FATAL: Atom .R.A does not have a...
02 February 2017 1,551 2 View
I am starting in the molecular docking field. I would like to have some help about this question. I have generated the grid.cnt, grid.ngr, grid.bmp files but I dont know where can I find or how...
02 February 2017 8,573 2 View
