PELIKAN

Overview

PELIKAN is a software tool that enables rapidly searching spatial interaction patterns in large collections of protein-ligand complexes. Data from protein-ligand complexes is stored in an SQLite database for different search processes.
The PELIKAN software package comes with a graphical user interface, providing dialogs to build SQLite databases from any set of protein-ligand complexes and allowing for conveniently constructing 3D queries starting from a protein-ligand interface of interest or designing from scratch. The results of a search are shown in a 3D viewer.

Usage

https://www.zbh.uni-hamburg.de/forschung/amd/software/pelikan/pelikan-doku.html

Datasets

PELIKAN databases for various binding site collections can be found at https://www.zbh.uni-hamburg.de/forschung/amd/datasets/pelikan-datasets.html.

Software Availability

PELIKAN is freely available for non-commercial and academic users for Linux, macOS, and Windows as part of our NAOMI ChemBio Suite. To download PELIKAN, register at https://software.zbh.uni-hamburg.de. Non-academic users can get an evaluation license free of charge. Only minimal setup steps are required to run PELIKAN. All feedback (software.zbh(at)uni-hamburg.de) is highly appreciated.

References

Inhester, T.; Bietz, S.; Hilbig, M.; Schmidt, R.; Rarey, M. Index-Based Searching of Interaction Patterns in Large Collections of Protein-Ligand Interfaces. J Chem Inf Model 2017, 57 (2), 148-158. DOI: https://doi.org/10.1021/acs.jcim.6b00561