MolDyn

Testbed: PDP Compound -> 2 pieces -> Docking -> Compare

Try #1

Used catalog	Results:
catalog-300	34 PDB compounds (not a final)
catalog-300	287 PDB compounds (not a final), may take 15-20 seconds to load

Try #2

Note: If there are missed images in columns 'img: best by bio rules' that simply means that 'bio-rules' were not able to suggest anything better than the Top one in MEGADOCK line up, for at least one of 2 reasons:
- There are neither Helix-to-Helix nor Sheet-to-Sheet contacts at this particular docking.
- This one will take longer to explain.
So, the obvious option here is to stay with Top selected by MEGADOCK.

Used catalog	Results:
catalog-2000 (3.5A)	34 PDB compounds (#2)
catalog-2000 (3.5A)	287 PDB compounds (#2) (3.5A) may take 15-20 seconds to load
catalog-2000 (4.0A)	287 PDB compounds (#2) (4.0A) may take 15-20 seconds to load
catalog-2000 (3.5A)	Cam's rules success rate: 1189/1851 = 64.23% 1189 PDB compounds (#2) (3.5A) GG 244 PDB compounds (#2) (3.5A) GB 176 PDB compounds (#2) (3.5A) BB 222 PDB compounds (#2) (3.5A) AO may take time to load
catalog-2000 (4.0A)	Cam's rules success rate: 1198/1851 = 64.72% 1198 PDB compounds (#2) (4.0A) GG 255 PDB compounds (#2) (4.0A) GB 157 PDB compounds (#2) (4.0A) BB 241 PDB compounds (#2) (4.0A) AO may take time to load

Krembil, Jurisica Lab. February 20, 2025 Database: 1.0.11.0