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:
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).