Molecular Docking Server

result discussion
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Author:  spandanav [ Thu Mar 10, 2011 2:58 pm ]
Post subject:  result discussion

dear sir,

recently i have docked my ligand with a protein the result ended in two runs with 90 % frequency,-3.96 kcal/mol free energy with 886 interaction surface.and inhibition constant arround 5.2 mM .can you explain me is it a good docking result these results play important role for my studies kindly explain me do my ligand designed is good and effecient its logp value is -1.27 acceptor 10 donor 5 .kndly tell me briefly how can i proceed to next level.

Author:  spandanav [ Sat Mar 12, 2011 5:01 am ]
Post subject:  Re: result discussion

i think get more knowledge about it

Author:  bikadi [ Sun Mar 13, 2011 8:01 am ]
Post subject:  Re: result discussion

These results alone cannot proof anything. The numbers of your results are ok, selective (frequency) and moderate (energy) binding affinity. However, you should compare the result (especially the docking geometry) with your experimental knowledge and knowledge from the literature. If your docking results can explain the experimental knowledge (like mutation data, important residues), then your docking can be used in a scientific work.

Author:  spandanav [ Sun Mar 13, 2011 2:22 pm ]
Post subject:  Re: result discussion

thank you sir i will proceed with my further research

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