GeauxDock Datasets

GeauxDock is an ultra-fast automated docking program, designed to predict how small ligands bind to pharmacologically relevant macromolecules. GeauxDock employs a novel hybrid force field, a mixed-resolution representation of protein-ligand complexes, and a Monte Carlo protocol for the efficient sampling of conformational space.
If you use GeauxDock, please cite the following papers:

GeauxDock is available as a standalone software distribution. See the manual for installation and execution instructions.

GeauxDock is free of charge under the terms of LA-SiGMA APPLICATION LICENSE version 1.0 for non-commercial use. It is distributed without any warranty, but with best wishes.

Below, you can find datasets and results used to analyze the performance of GeauxDock release 3.

Docking accuracy - PDBbind
Dataset Download Size MD5  

Target proteins, experimental structures pdbbind_proteins_native.tar.gz 24M 151a138fc91164c9ed5fb19a0d74e182  
Target ligands, experimental structures pdbbind_ligands_native.tar.gz 1.8M d720f55c19f6ce7f26af36645f74cd6c  
Pocket centers, experimental structures pdbbind_pockets_native.out.gz 2.8k 857e14e3270908ed15e8e2adb3bbd9dd  
Docking with Vina, experimental structures pdbbind_vina_native.tar.gz 0.4M 95aedcc10a091019feae591e59e6e8b7  
Docking with GeauxDock, experimental structures pdbbind_geaux_native.tar.gz 1.7M 14c982098ec6c31392e423b5fc0479e3  
Target proteins, homology models pdbbind_proteins_model.tar.gz 13M fdd5369dff76b6918f4df3e3d92a7455  
Pocket centers, homology models pdbbind_pockets_model.out.gz 2.4k 704ce41e7deb7ea35e80f82d73bad623  
Docking with Vina, homology models pdbbind_vina_model.tar.gz 0.4M 3ae2c289c27712e843b6a7e58ce6106a  
Docking with GeauxDock, homology models pdbbind_geaux_model.tar.gz 1.7M 011971f3fa1972b86362fa69e425c17c  
Computational performance - Astex/CCDC
Dataset Download Size MD5  

Ample coarse-grained parallelism components_100.tar.gz 6.8M a24d164b0205e5d9acd855eb7138ad68  
Analysis of PAPI events papi_100.tar.gz 0.7M ef5fdd28f7de5e5762e39bb93e35d2f4  
Insufficient coarse-grained parallelism reps_100.tar.gz 2.4M 145be81c8f9cc1f2e3f2c99117ed7db4  
Umodified CCDC/Astex dataset production_1000.tar.gz 1.4M 74422229297acb2c5d2c0c80b7e49dfd  
Scripts to analyze the raw data scripts_preprocess.tar.gz 1.2k f9a04a7ef04c46b79ab2fb3153db53f7  
Dataset info
Download benchmarks-gpu.txt


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