PL-PatchSurfer2: A virtual screening program based on local surface matching


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.

    PL-PatchSurfer2

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

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

    Contact Information

    If you have any questions or suggestions, please feel free to contact us (dkihara@purdue.edu).