an ultra-high-performance protein-protein docking for heterogeneous supercomputers


MEGADOCK 4.0 is a structural bioinformatics software for FFT-grid-based protein-protein docking that takes advantage of the massively parallel CUDA architechture of NVIDIA GPUs and multiple computation nodes.
MEGADOCK has been introduced to NVIDIA Corporation in the GPU-accelerated application catalog. (here)


version 4.1.1: megadock-4.1.1.tgz (Apr 17, 2019 changed the sorting algorithm of docking scores)
GitHub repository is available from here.
(old versions of MEGADOCK were integrated into the current version.)



MEGADOCK is open source licensed under the GNU General Public License, version 3 or later.


Masahito Ohue, Takehiro Shimoda, Shuji Suzuki, Yuri Matsuzaki, Takashi Ishida, Yutaka Akiyama. MEGADOCK 4.0: an ultra-high-performance protein-protein docking software for heterogeneous supercomputers, Bioinformatics, 30(22): 3281-3283, 2014.



This work is partially supported by JSPS Grant-in-Aid for Scientific Research (KAKENHI) (24240044, 15K16081, 17H01814, 18K18149).


Please contact the below address in case you find a bug, need detailed information or others.
megadock @ bi.cs.[ti] (please replace [ti] with
Copyright © 2014-2019 Akiyama Laboratory, Tokyo Institute of Technology, All Rights Reserved.
Email: megadock @ bi.cs.* (please replace * with
Last update : April 17, 2019