How to use FragRep ?
1. On the xundrug.cn/fragrep website, please choose a protein and a ligand file and then click the upload button.
2. The server presents all replaceable substructures on the input ligand. Please select the substructure you want to modify and click the 'Submit' button and wait for two minitues.
3. The system finds suitable fragments that fit well with local protein environment and assemble new molecules. The result page shows information on newly generated analogues.
If you have any question about FragRep, please contact: