Question: Binding energy and binding affinity issue in docking.how to solve?
0
gravatar for ppnana
2.6 years 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 2.1 years ago by db420 • written 2.6 years ago by ppnana0
0
gravatar for db42
2.1 years ago by
db420
db420 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 2.1 years ago by db420
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: 1809 users visited in the last hour