Module 2. HeVS

heVS employs KarmaDock for highly efficient docking (~0.015s/mol).

Job Name
Email Address
Input Receptor *
Inference Ligand *
Compound Library *

Notes: supports for up to 1,000,000 molecules; download local version for larger libraries;

Example Files:     Receptor      Ligand      Libraries      Example
For more details, please infer to our papers:
  • Xujun Zhang, Odin Zhang, Chao Shen, et al. Efficient and accurate large library ligand docking with KarmaDock. Nature Computational Science, 2023, 3, 789-804. [HTML]
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    Notice
    Preprocessing Recommended
    Note: Preprocessing prepares proteins (adding hydrogens, optimizing H-bonds, etc.) and standardizes ligand libraries. These steps can significantly improve accuracy. If you choose to skip preprocessing, result quality may be reduced.