Data extraction module—A supplementary tool for the AMMOS_ProtLig software package

Abstract

Data Extraction Module is a supplementary tool for the software package AMMOS_ProtLig (Automated Molecular Mechanics Optimization tool for in silicoScreening of Protein–Ligand interactions). The purpose of the module is to facilitate further analyses of the results after AMMOS ProtLig application. Data Extraction Module automatically processes the output files after post-docking optimization with AMMOS_ProtLig. The module retrieves the ligand and the protein data files of a protein–ligand complex, specified according to user preferences. Data Extraction Module is developed as an open-source graphical application for Microsoft Windows and Linux operating systems. The applicability of the module has been tested on five protein–ligand complexes with different physicochemical properties and topology. Data Extraction Module reduces the user’s involvement and accelerates the process of data extraction by 5 to 10, depending on the size of the protein–ligand complex.