Autodock Vina Scoring Functions about autodock-vina HOT 3 OPEN

Hi @NeginManshour
The script looks good. It prints exactly what I got when rescoring a Vina output

One thought: The box doesn't have to be a cubic box. You can compute the necessary length + buffering in each dimension and apply accordingly

from autodock-vina.

Hi and thank you for your response.

I just wanted to be sure that this scoring algorithm is also suitable for protein_peptide complexes. Since I got the results of this code. I just consider the "total" score as a reference for ranking. As I understand the less (more negative) score of "total" should be considered as a better score, is that correct?

from autodock-vina.

Hi @NeginManshour
Not entirely sure if it's suitable for protein-peptide complexes but the total score (1st element in energy) is indeed consistent with what used for ranking for poses of the same ligand. If the docking was performed from Vina you got multiple poses, and the best one has the most negative score.

from autodock-vina.