AutoDock Vina is a competitive protein-ligand docking tool well known for its fast execution and high accuracy. Nevertheless, it does not support virtual screening natively. When docking a massive number of ligands, it parses receptor and builds grid maps over
and over again. There are tremendous requests for revising Vina to reuse precalculated data and incorporate built-in support for virtual screening.
Hence we developed idock, inheriting from AutoDock Vina the accurate scoring function and the efficient optimization algorithm, and significantly improving the fundamental implementation and numerical model for even faster execution. idock achieves a speedup
of 3.3 in terms of CPU time and a speedup of 7.5 in terms of elapsed time on average.
The development of idock has been transplanted from CodePlex to GitHub. It is now available at https://github.com/HongjianLi/idock. The Apache License 2.0 remains.