How to caluclate the number of hydrogen bonds each ligand makes with the receptor in a docking hitlist?
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Andrew Orry
Nov 15, 2023, 2:55:01 PM11/15/23
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Q.
How to caluclate the number of hydrogen bonds each ligand makes with the receptor in a docking hitlist?
A.
Here is a script that will report the number of hbonds - it will add a column to your table with number of hbonds
# change name of docking project (DOCK1) and name of hitlist (DOCK1_answers1)
NofHbonds = Iarray(0)
for i=1, Nof(DOCK1_answers1)
scanDsHit "DOCK1" "DOCK1_answers1" i yes & yes ! yes
show show hbond a_1.1 a_1.m #if your protein receptor is not the first molecule in the object change a_1.1
NofHbonds //= i_out
endfor
add column NofHbonds DOCK1_answers1
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