Molecular docking data preparation tool

摘要

Bioinformation data capturing and preprocessing for molecular modelling is exceptionally time-consuming task.Researcher forced to use inconsistent instruments, which are generate vast amounts of diverse-structured data. Here wepropose an integrated instrument automating the stage of data pre-processing for molecular docking – searching ofprotein receptors, their spatial structures and suitable ligands. The algorithm automatically finds all the synonymicconstructs of original query, requesting specified biological databases, populating the list of receptor’s and their ligands’PDB-identifiers and converts them to AutoDock format (PDBQT). The data sources are open-access specializedbiological databases – UniProtKB, Protein Data Bank (PDB) and ZINC15. The virtual screening algorithm implementedusing the Python 2.7.9 programming language with several plug-in modules. The result is the data preparation tool forfurther use in AutoDock-family docking software. The tool has two variants of user interface – desktop application andchatbot for the Telegram messenger.