AMDock: a versatile graphical tool for assisting molecular docking with Autodock Vina and Autodock4

Mario S. Valdés-Tresanco, Mario E. Valdés-Tresanco, Pedro A. Valiente, Ernesto Moreno

Research output: Contribution to journalArticlepeer-review

41 Scopus citations


AMDock (Assisted Molecular Docking) is a user-friendly graphical tool to assist in the docking of protein-ligand complexes using Autodock Vina and AutoDock4, including the option of using the Autodock4Zn force field for metalloproteins. AMDock integrates several external programs (Open Babel, PDB2PQR, AutoLigand, ADT scripts) to accurately prepare the input structure files and to optimally define the search space, offering several alternatives and different degrees of user supervision. For visualization of molecular structures, AMDock uses PyMOL, starting it automatically with several predefined visualization schemes to aid in setting up the box defining the search space and to visualize and analyze the docking results. One particularly useful feature implemented in AMDock is the off-target docking procedure that allows to conduct ligand selectivity studies easily. In summary, AMDock's functional versatility makes it a very useful tool to conduct different docking studies, especially for beginners. The program is available, either for Windows or Linux, at . REVIEWERS: This article was reviewed by Alexander Krah and Thomas Gaillard.

Original languageEnglish
Article number12
Pages (from-to)12
Number of pages1
JournalBiology direct
Issue number1
StatePublished - 16 Sep 2020


  • AMDock
  • AutoDock Vina
  • AutoDock4
  • AutoDock4Zn
  • Docking
  • Graphical user interface

Product types of Minciencias

  • A1 article - Q1


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