Sir, I saw your video of CADD, i have doubt in performing the last steps of MDS as im using phytochemicals for my proteins. Molsoft gives drug likeness value in negative for 86 ligands and only 2 ligands is showing positive. So does it mean only 2 ligands are best for drug design? I also have ADMET values but i cannot validate the results. Please help me. Anas from India
As I mentioned, the more the negative value of the binding energy, the more is better binding...This rule is followed by many docking tools. Now you are using Molsoft (I havent dealth with this tool yet, just go to the documentation of this tool and check the principles of binding energies) There are tools like GOLD etc that prefer positive binding energy values as best scores... You are following the right path, just all u have to just confirm the sign of binding eneergies used by molsoft, if it give preference to positive values as the hightest binding potential, than go with the most negative value of a ligand as best binding and vice versa...Good luck for your project...Thanks
Thanks alot sir
Easy to understand
Sir, I saw your video of CADD, i have doubt in performing the last steps of MDS as im using phytochemicals for my proteins. Molsoft gives drug likeness value in negative for 86 ligands and only 2 ligands is showing positive. So does it mean only 2 ligands are best for drug design?
I also have ADMET values but i cannot validate the results. Please help me.
Anas from India
As I mentioned, the more the negative value of the binding energy, the more is better binding...This rule is followed by many docking tools. Now you are using Molsoft (I havent dealth with this tool yet, just go to the documentation of this tool and check the principles of binding energies) There are tools like GOLD etc that prefer positive binding energy values as best scores...
You are following the right path, just all u have to just confirm the sign of binding eneergies used by molsoft, if it give preference to positive values as the hightest binding potential, than go with the most negative value of a ligand as best binding and vice versa...Good luck for your project...Thanks