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David Koes edited paragraph_Docking_AutoDock_cite_Morris_2009__.tex
about 8 years ago
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MOLA \cite{Abreu_2010} is a pre-packaged distribution of AutoDock and AutoDock Vina for deployment on multi-platform computing clusters.
Paradocks \cite{Meier_2010} is a parallelized docking program that includes a number of population-based metaheuristics, such as particle swarm optimization, for exploring the
PyRx \cite{Dallakyan_2014} is a visual interface for AutoDock and AutoDock Vina that simplifies setting up and analyzing docking workflows. Its future as an open-source solution is in doubt due to a recent shift to commercialization.
rDock \cite{Ruiz_Carmona_2014} is designed for docking against proteins or nucleic acids and can incorporate user-specified constraints. It uses an empirical scoring function that includes solvent accessible surface area terms. A combination of genetic algorithms, Monte Carlo, and simplex minimization is used to explore the conformational space. Distinct scoring functions are provided for docking to proteins and nucleic acids.
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VinaLC \cite{Zhang_2013} is a fork of AutoDock Vina designed to run on a cluster of multiprocessor machines.
VinaMPI \cite{Ellingson_2013} is a wrapper for AutoDock Vina that uses OpenMPI to run large-scale virtual screens on a computing cluster.
\paragraph{Pocket Detection}
fpocket \cite{Schmidtke_2011} detects and delineates protein cavities using Voronoi tessellation and is able to process molecular dynamics simulations.