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2. List of protein-ligand docking software - Wikipedia

   en.wikipedia.org/wiki/List_of_protein-ligand...

   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.

3. LeDock - Wikipedia

   en.wikipedia.org/wiki/LeDock

   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 ]

4. rDock - Wikipedia

   en.wikipedia.org/wiki/RDock

   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.

5. Docking (molecular) - Wikipedia

   en.wikipedia.org/wiki/Docking_(molecular)

   Molecular docking research focuses on computationally simulating the molecular recognition process. It aims to achieve an optimized conformation for both the protein and ligand and relative orientation between protein and ligand such that the free energy of the overall system is minimized.

6. FlexAID - Wikipedia

   en.wikipedia.org/wiki/FlexAID

   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.

7. CHARMM - Wikipedia

   en.wikipedia.org/wiki/CHARMM

   Docking@Home, hosted by University of Delaware, one of the projects which use an open-source platform for the distributed computing, BOINC, used CHARMM to analyze the atomic details of protein-ligand interactions in terms of molecular dynamics (MD) simulations and minimizations.