InstaDock: A single-click graphical user interface for molecular docking-based virtual high-throughput screening

• Published in: Briefings in bioinformatics Vol. 22; no. 4
• Main Authors: Mohammad, Taj, Mathur, Yash, Hassan, Md Imtaiyaz
• Format: Journal Article
• Language: English
• Published: Oxford Oxford University Press 01.07.2021; Oxford Publishing Limited (England)
• Subjects: Binding; Computer applications; Computers; Drug development; Graphical user interface; High-throughput screening; Industrial research; Ligands; Macromolecules; Molecular docking; Orientation behavior; Preferred orientation; Proteins; Screening; User interface; virtual screening; drug discovery; QuickVina-W; InstaDock; virtual high-throughput screening; protein–ligand interaction; docking GUI; docking tool; AutoDock Vina
• ISSN: 1467-5463; 1477-4054; 1477-4054
• DOI: 10.1093/bib/bbaa279

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.