SCRS Conference Proceedings on Intelligent Systems
DocVSP (Docking-based Virtual Screening Perl-script) for automating and integrating AutoDock & SBDD
Authors: Shivam Chauhan, Mani Srivastava and Jaikee Singh
Publishing Date: 25-04-2022
ISBN: 978-93-91842-08-6
Abstract
Molecular-docking-based virtual screening is a significant tool in investigation ligand-receptor relatedness and recognizes possible drug candidates in drug discovery. In Silico method of drug discovery screen of millions compound in a reasonable time with appropriate scoring function is a challenge. A widely used docking program is AutoDock but some practical difficulties arise, while other hand reasonable time also other technical challenge to screen of millions of compounds. So, to meet this, we use high performance computing platforms and techniques. We have developed a fully automated Perl script to perform all the step of structure base drug designing (SBDD) in such a way to overcome the limitations of AutoDock while performing virtual screening, a clear advantage over AutoDock and single-stop platform for all protocol of SBDD. The docking tool and Perl script executes in alongside on a Linux system. Furthermore, the docking period is totally automated & combined with a Linux system for simultaneously computing, the consequence can be evoked and extracted. This method separates many complication and collective troubles related with virtual screening, and come up with a clear advantage and well organized outcome for AutoDock users on a Linux assemble programme.
Keywords
Virtual screening, Perl script, Fully automated & integrated, SBDD, AutoDock.
Cite as
Shivam Chauhan, Mani Srivastava and Jaikee Singh, "DocVSP (Docking-based Virtual Screening Perl-script) for automating and integrating AutoDock & SBDD", In: Raju Pal and Praveen Kumar Shukla (eds), SCRS Conference Proceedings on Intelligent Systems, SCRS, India, 2022, pp. 287-291. https://doi.org/10.52458/978-93-91842-08-6-28