Why not support docking a ligand? about lightdock HOT 2 CLOSED

Hi @UnixJunkie,

There is no technical limitation not to enable protein-ligand docking in LightDock. However, at the moment neither of us is employed to actively develop the software and thus, the time we have to invest on it is rather limited. One might need to implement a new force field/scoring function to account for the new chemical types and protein-ligand interactions and reimplement the way flexibility is inferred via ANM (+ thorough testing and validating). In the meantime, you might want to try HADDOCK: https://bianca.science.uu.nl/haddock2.4/ , for which there are several recent papers describing different protocols: (except you are interested in giving a try :) )

• https://pubs.acs.org/doi/10.1021/acs.jcim.1c00796
• https://link.springer.com/article/10.1007%2Fs10822-019-00244-6
• https://link.springer.com/article/10.1007%2Fs10822-018-0148-4

Cheers

from lightdock.

Ok, good to know.
Some docking programs manage to reproduce the scoring function of autodock Vina;
like idock IIRC: https://github.com/UnixJunkie/idock.
I am not sure how they do this though.

from lightdock.