2014年9月10日 星期三

Docking study

Protein structure : From PDB or Modelling
Ligand structure :

  1. Copy smiles from PDB
  2. [Zinc website] : search --> structure --> paste smiles --> format : SDF --> Run query --> save zine.sdf
  3. copy zine.sdf to iGEMDOCK folder --> run split-zine.exe --> XXX.mol
iGEMDOCK
  1. Prepare binding site --> XXX.pdb
  2. Prepare compounds ---> ***.mol
  3. Start docking



0 意見: