for prediction of the activity of bunch of plants compounds to choose the most promising one to work on through ACE 1 enzyme .using the same computer ,the same program , and the same prepared protein structure saved as moe file and same options of docking is that possible to run docking for every plant in separate library or it is a must to have all plants compounds in the same library and docking all compounds as one shoot ???
if i did it separately are the results reliable or not ???
Kiran Bharat Lokhande
For your reference:
https://www.chemcomp.com/release_notes/moe201901/rnotes.htm
Article Ensemble-based docking: From hit discovery to metabolism and...
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Dr Thirumal Kumar D
Hamada Knany
Yes, what you are following is correct but dockings, however, has a huge set of well-known limitations. So after your screening and docking, you have to validate the protein-ligand complex using molecular dynamics simulations.
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