Table 3.

Different parallel virtual screening softwares and important features.

Software	Parallelization Segment	Programming Language	Scoring Function	Minimization	Multi Thread	Multi Node	GPU
Dock 5,6	Conformational search	C++, C, Fortran77, MPI	Physics-based and hybrid	Monte Carlo	Yes	Yes	No
DOVIS2.0	Ligand screening	C++, Perl, Python	Physics-based	Monte Carlo&GA	Yes	Yes	No
Autodock Vina	Conformational search	C++, OpenMP	Hybrid	Monte Carlo	Yes	No	No
VSDocker	Ligand screening	C++, Perl, Python	Physics-based	Monte Carlo&GA	Yes	Yes	No
MPAD4	Ligand screening, Conformational search	C++, MPI, OpenMP	Physics-based	Lamarckian GA	Yes	Yes	No
VinaLC	Ligand screening, Conformational search	C++, MPI, OpenMP	Hybrid	Monte Carlo	Yes	Yes	No
VinaMPI	Ligand screening, Conformational search	C++, MPI, OpenMP	Hybrid	Monte Carlo	Yes	Yes	No
Ligen Docker-HT	Ligand screening, Conformational search	C++, MPI, CUDA	Empirical	Deterministic	Yes	Yes	Yes
GeauxDock	Ligand screening, Conformational search	C++, OpenMP, CUDA	Physics- and knowledge-based	Monte Carlo	Yes	Yes	Yes
POAP	Ligand screening	bash	Same as parent docking software	Same as parent Docking software	Yes	Yes	No
GNINA	Conformational search	C++	Empirical and CNN ML	Monte Carlo	Yes	Yes	Yes
Autodock-GPU	Ligand screening	C++ and OpenCL	Physics-based	MC/ LGA	Yes	No	Yes