FEP for Non-Covalent Ligands
In this module, you can upload a receptor and serveral ligand files in mol2 format. Please also upload a mapping txt that specified the interested pairs for FEP. Please note that this module is suitable for the non covalent bound ligands.
Job name
Default is PDB filename. It is better to set a new name:
1. Upload receptor PDB file
max. 10MB
Choose file
2. Upload ligand mol2 files
At most 10 Ligs, re-upload receptor to clean list.Choose file
3. Upload ligand info file
Please upload a .csv file looks this:
Ligand_file_name,charge
...
####
,Index-1,Index-2,Filename_1,Filename_2,Str-sim,Eff-sim,Loose-sim,Connect
...
Choose file
Submit