Data extraction module¡ªA supplementary tool for the AMMOS_ProtLig software package

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• 作者：Dessislava Jereva ; Ilza Pajeva ; Tania Pencheva
• 关键词：Virtual ligand screening ; Post-docking optimization ; AMMOS_ProtLig ; Data extraction ; Protein&ndash ; ligand complex
• 刊名：Computers and Mathematics with Applications
• 出版年：2012
• 出版时间：August, 2012
• 年：2012
• 卷：64
• 期：3
• 页码：266-271
• 全文大小：975 K

文摘

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.