PL-PatchSurfer2 is a protein ligand virtual screening program that uses local surface matching between ligand and receptor pocket. It uses three-dimensional Zernike descriptor to calculate complementarity of the patches. Detailed description of the program is given in the reference below:

  • W.-H. Shin, C. W. Christoffer, J. Wang, and D. Kihara*, PL-PatchSurfer2: Improved Local Surface Matching-Based Virtual Screening Method that is Tolerant to Target and Ligand Structure Variation, J. Chem. Info. Model. 56(9): 1676-91 (2016).

    Binary executible files, running python scripts, and example can be freely downloadable at the following link.


    Pre-generated ligand library from ZINC Druglike subset and ChEMBL19.

    ZINC Druglike (123472 molecules, 18GB)
    ChEMBL19 (80159 molecules, 17GB)

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