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The number of notable protein-ligand docking programs currently available is high and has been steadily increasing over the last decades. The following list presents an overview of the most common notable programs, listed alphabetically, with indication of the corresponding year of publication, involved organisation or institution, short description, availability of a webservice and the license.
Open-source suite focused on electronic-structure calculations and MD (particularly CPMD), popular for its flexibility and extensive community support. Free open source GNU GPLv2 or later Quantum ESPRESSO: SAMSON: Yes Yes Yes Yes No No Yes No No Computational nanoscience (life sciences, materials, etc.).
rDock (previously RiboDock) is an open-source molecular docking software that be used for docking small molecules against proteins and nucleic acids. It is primarily designed for high-throughput virtual screening and prediction of binding mode.
Apache Software Foundation, myGrid: Ascalaph Designer: Computer program for general purpose molecular modelling for molecular design and simulations. Windows: GPLv2: Agile Molecule AutoDock: Suite of automated docking tools Linux, Mac OS X, SGI IRIX, and Windows: GPL: Scripps Research: Avogadro
AutoDock is a molecular modeling simulation software. It is especially effective for protein-ligand docking. AutoDock 4 is available under the GNU General Public License. AutoDock is one of the most cited docking software applications in the research community. [1]
LeDock is a molecular docking software, designed for protein-ligand interactions, that is compatible with Linux, macOS, and Windows. [2] [3] [4] The software can run as a standalone programme or from Jupyter Notebook. [5] It supports the Tripos Mol2 file format.
FlexAID is a molecular docking software that can use small molecules and peptides as ligands and proteins and nucleic acids as docking targets. As the name suggests, FlexAID supports full ligand flexibility as well side-chain flexibility of the target.
List of disorder prediction software; List of Protein subcellular localization prediction tools; List of phylogenetics software; List of phylogenetic tree visualization software; Category:Metagenomics_software; Structural biology software. List of molecular graphics systems; List of protein-ligand docking software; List of RNA structure ...