MC-refine
In house Monte-Carlo/Autodock Vina/RDKIT/LIGSIFT
3000 MC steps
Poses were scored by Autodock Vina
No
MC-refine
In house/Monte-Carlo/LIGSIFT/RDKIT
Gasteiger charges
Starting ligand conformations were prepared by by RDKIT.
3000 MC steps
The most similar ligands from PDB database were chosen, and
target ligands were aligned using LIGSIFT. The best poses were subsequently refined using
our Monte-Carlo protocol, clusterized, and rescored both by Vina-like energy function.
No
Yes