ADL: Error in binding energy calculations

Mostafa El Miligy melmiligy4m at hotmail.com
Wed Apr 1 15:04:50 PDT 2009


Hi

 

I used Autodock-4 for blind docking inside Trypanosoma Cruzi Trypanothione Reductase (PDB 1AOG) and Telomerase reverse transcriptase (PDB 3DU6) enzymes and some of the docked compounds showed estimated free energy of binding more than -70000000 Kcal/mole for the first 4 ranked conformers so is it a logic or acceptable calculation or not ? and if it is acceptable what is the explanation of this very low energy ?. However, the 5th conformer showed binding energy in a normal range around -5 to -10 Kcal/mole.

Please reply to me as soon as possible.

 

Thank you

 

Yours, 

Mostafa El-Miligy

 

Dr. Mostafa El-Miligy

Ph.D. Pharmaceutical Chemistry

Faculty of Pharmacy

University of Alexandria

Egypt



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