Discrepany between AutoDock Vina and AutoDock Tools

Bioinformatics Asked on December 20, 2020

I have been calculating the binding Affinity between a Ligand and a Protein using both AutoDock Vina and AutoDock tools but the binding affinity estimates obtained from the 2 molecular docking softwares are very dissimilar. For instance, in the example below the binding affinity estimated by AutoDock Vina is -12.6 but for the same Ligand and Protein the Binding Affinity according to AutoDock Tools is +158.0. Why would there be such a massive difference.
Thank youenter image description here

enter image description here

Add your own answers!

Ask a Question

Get help from others!

© 2024 All rights reserved. Sites we Love: PCI Database, UKBizDB, Menu Kuliner, Sharing RPP