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For extensive testing of the FlexX method we established a dataset of protein-ligand complexes from the PDB. Results of these tests have been published in PROTEINS (see below). The dataset has been assembled by Prof. Dr. Matthias Rarey and Dr. Bernd Kramer in 1998 during their time at the former GMD-Institute SCAI.
The dataset consists of 200 protein-ligand complexes. For each test case, an rdf file and an active site file for the protein as well as mol2 files containing the ligand in crystal orientation (protonated and unprotonated) and in an energy minimized conformation (protonated) are provided. PDB files are collected for those cases where the PDB file used differ from the PDB standard file.
A detailed description about how the dataset was created and the naming convention we used is available upon request.
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FlexX-200 is not public domain!
The FlexX-200 dataset can be used free of charge under the following conditions:
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BioSolveIT grants the license to download the FlexX-200 dataset for internal use. Redistribution of the dataset or integration of the dataset into other software packages or datasets is strictly prohibited. |
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In any presentation or publication that contains work based around this dataset, we request that you acknowledge it as follows:
FlexX-200 dataset collected by B. Kramer and M. Rarey,
first published in
B. Kramer, M. Rarey, and T. Lengauer
Evaluation of the FlexX incremental construction algorithm for protein-ligand docking
PROTEINS: Structure, Function, and Genetics, Vol. 37 (1999), Pages 228-241
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