integrating w/ docking

[linminhtoo]

hello chao shen,

i randomly chanced upon your repo last night and i read your paper. it is well written and i'm interested to explore your method.

have you explored the use of RTMScore to directly generate the docking pose (rather than using the docking program's method, eg monte-carlo sampling for Autodock Vina)?
alternatively, use RTMScore as direct scoring function instead of the docking program's scoring function? or perhaps some combination of the two scoring functions?

or do you think it is better to dock with the established programs and then use RTMScore to re-score the docked poses? my concern is the computation time since there's some redundant/duplicate work being done

thanks

[sc8668]

This version is just used for rescoring. The work that combining our method with some conformation searching algorithms is under way.
Of course using the model to directly generate the docking pose is more timesaving. However, it is also akay to just use RTMScore for rescoring since the computational efficiency is acceptable and the impacts of the convergence of the conformation searching algorithms could be efficiently alleviated.