Data extraction module-A supplementary tool for the AMMOS_ProtLig software package
Data Extraction Module is a supplementary tool for the software package AMMOS_ProtLig (Automated Molecular Mechanics Optimization tool for in silico Screening 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. (C) 2012 Elsevier Ltd. All rights reserved.
data extraction ammos_protlig post-docking optimization protein-ligand complex virtual ligand screening