Job Submission

The Submitted jobs will be processed sequentially. Due to current server capacity limitations, only one task can be processed at a time. Please check the Queue page.
Please enter name for your job.
(optional) Please enter your email address. (Caution) This feature is currently unstable and may not send email notifications upon completion of tasks. We are working on improvements to address this issue.
(optional) Please enter your password. When you enter a password, the result files will be password-protected.
Please enter the initial molecule structure (SMILES format). If you leave the input field empty, de novo generation will be performed.
Please upload a PDB file. The server automatically preprocesses uploaded PDB files into a format suitable for docking. This process includes removing water molecules and ligands. As a result, you can directly upload PDB files obtained from sources such as RCSB without any manual preparation.
Enter the number of molecule structures to generate (1-2000). Increasing the number of generations typically produces better results but requires more computational time.
Enter the number of molecular structures to modify per generation (1-10). For optimization purposes, we recommend a value of 5 or lower. For de novo generation, a value higher than 5 are recommended.
Enter the binding site center coordinates in x, y, z format (e.g., 10, 20, 30).
Enter the binding site size in x, y, z format (e.g., 10, 10, 10).
Select atom types to include in the generated molecules. By default, Carbon (C), Nitogen (N), and Oxygen (O) are selected. Select multiple atom types for more diverse molecules.