dockey | integrated tool for molecular docking

dockey is a Python library. dockey has no bugs, it has no vulnerabilities, it has build file available, it has a Permissive License and it has low support. You can download it from GitHub.

Computer-aided drug design (CADD) has become one of the most efficient methods to greatly reduce the costs and time as well as the attrition rates for identification of promising drug candidates. CADD can be broadly divided into structure-based and ligand-based drug design approaches. Molecular docking is the most widely used structure-based CADD approach to assist in streamlining and accelerating the overall drug discovery process. The goal of molecular docking is to predict the preferred conformation, affinity and interaction of a ligand within the binding site of a macromolecular with the aid of computational tools. AutoDock and its variants are the most popular docking tools for study of protein-ligand interactions and virtual screening. We developed Dockey, a novel graphical user interface tool with seamless integration of several external tools that implements a complete streamlined docking pipeline including molecular preparation, paralleled docking execution, interaction detection and conformation visualization.