Details

Autor(en) / Beteiligte

• Jabeen, Yaruq
• Ansari, Nida
• Rasheed, Haroon
• Rasheed, Muhammad Asif
• Awais, Muhammad
• Ibrahim, Muhammad
• Kanwal, Sumaira
• Khalid, Aqsa
• Zahid, Manzoor Ahmad
• Jamil, Farrukh

Titel

Let’s Dock: A Smart Platform for Molecular Docking

Ist Teil von

• Pakistan journal of zoology, 2022-08, Vol.54 (4), p.1577

Ort / Verlag

Lahore: Knowledge Bylanes

Erscheinungsjahr

2022

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• ABSTRACT In the past few years, several docking tools have been developed for molecular dockings such as LeDock, rDock, AutoDock Vina, AutoDock, UCSF DOCK, GOLD, Glide, Surflex-Dock, LigandFit and MOE-Dock. Among these, AutoDock Vina has been widely used by academia for molecular docking. This tool performs docking of a ligand into a protein by seven steps. For docking analysis of several ligands, AutoDock Vina is a time-consuming tool. In order to make AutoDock Vina more efficient and smart way, a platform has been developed in this study. It is designated “Let’s Dock”. By using this platform, we can perform a docking analysis of several ligands into a protein with AutoDock Vina by just submitting ligands and protein pdb files. Apart from thermodynamic data analysis this platform also calculates descriptors and Lipinski’s rule parameters (Rule of Five) of a ligand by a single click.