This repository contains a tutorial for using AutoDock Vina to dock Purpurogalline to a zinc-dependent beta-lactamase, along with a reference compound. The tutorial guides users through installation, ...

ReverseDock employs a microservice architecture that enables flexible scaling. For instance, docking simulations can be distributed across multiple interconnected computers. Services are tasked with ...

Autodock 4 and Surflex 2.11 have been used previously for protein–ligand docking, but very few studies have been performed using nucleic acids as targets. 8 Autodock is a logical selection for further ...

AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude speed-up compared with the molecular docking ...

Intrinsically disordered proteins (IDPs) are implicated in many human diseases and are increasingly being pursued as drug targets. Conventional structure-based drug design methods that rely on ...