InstaDock: A single-click graphical user interface for molecular docking-based virtual high-throughput screening. Issue 4 (26th October 2020)

• Record Type: Journal Article
• Authors: Mohammad, Taj; Mathur, Yash; Hassan, Md Imtaiyaz
• Is Part Of: Briefings in bioinformatics. Volume 22:Issue 4(2021)
• Publication Date: 2020-10-26
• Subjects: InstaDock -- docking tool -- protein–ligand interaction -- virtual screening -- virtual high-throughput screening -- drug discovery -- AutoDock Vina -- QuickVina-W -- docking GUI; Genetics -- Data processing -- Periodicals; Molecular biology -- Data processing -- Periodicals; Genomes -- Data processing -- Periodicals; 572.80285
• DOI: 10.1093/bib/bbaa279
• Languages: English
• ISSNs: 1467-5463

Abstract

Abstract: Exploring protein–ligand interactions is a subject of immense interest, as it provides deeper insights into molecular recognition, mechanism of interaction and subsequent functions. Predicting an accurate model for a protein–ligand interaction is a challenging task. Molecular docking is a computational method used for predicting the preferred orientation, binding conformations and the binding affinity of a ligand to a macromolecular target, especially protein. It has been applied in 'virtual high-throughput screening' of chemical libraries containing millions of compounds to find potential leads in drug design and discovery. Here, we have developed InstaDock, a free and open access Graphical User Interface (GUI) program that performs molecular docking and high-throughput virtual screening efficiently. InstaDock is a single-click GUI that uses QuickVina-W, a modified version of AutoDock Vina for docking calculations, made especially for the convenience of non-bioinformaticians and for people who are not experts in using computers. InstaDock facilitates onboard analysis of docking and visual results in just a single click. To sum up, InstaDock is the easiest and more interactive interface than ever existing GUIs for molecular docking and high-throughput virtual screening. InstaDock is freely available for academic and industrial research purposes via https://hassanlab.org/instadock .