Question: Binding energy and binding affinity issue in docking.how to solve?
0
gravatar for ppnana
24 months ago by
ppnana0
ppnana0 wrote:

I have been doing docking for a compound with a protein using autodock but I am getting the results as following the pose with the best binding energy have lower Ki value and as the binding energy is getting poorer then the Ki value is higher. example

-8.18       1.01 uM (micromolar)
-7.92       1.57 uM (micromolar)
-6.61       14.39 uM (micromolar)
-6.31        23.87 uM (micromolar)

please suggest what could be the potential problem and what could be the solution. ASAP

ADD COMMENTlink modified 18 months ago by zappy0 • written 24 months ago by ppnana0
0
gravatar for zappy
18 months ago by
zappy0
zappy0 wrote:

I think your data is coherent. The lower the binding energy the better the ligand (I think). So clearly your -8.18 has the lowest Ki 1.01 uM. Concordant !

ADD COMMENTlink written 18 months ago by zappy0
Please log in to add an answer.

Help
Access

Use of this site constitutes acceptance of our User Agreement and Privacy Policy.
Powered by Biostar version 2.3.0
Traffic: 1624 users visited in the last hour