DNA - ligand docking benchmark and associated scripts
Each folder contains:
- the reference structure of the complex (
XXXX_complex_ref.pdb) When two binding sites exists, two reference files are provided (XXXX_complex_ref_1.pdb, XXXX_complex_ref_2.pdb) - the bound structure of the DNA (
XXXX_dna_bound.pdb) - the unbound structure of the DNA (
XXXX_dna_unbound.pdb) - the conformers of the small molecules (
XXXX_ligand_conf/) - the lzone files to align the docking models onto the reference structure (
lzone/XXXX.lzone) When two binding sites exists, two lzone files are provided (lzone/XXXX_1.lzone,lzone/XXXX_2.lzone)