Fleksy: a flexible approach to induced fit docking
© Markus et al; licensee BioMed Central Ltd. 2010
Published: 04 May 2010
Protein receptor rearrangements upon ligand binding are a major complicating factor in structure-based drug design. An accurate prediction of these so-called induced fit phenomena calls for ligand docking and virtual screening approaches capable of considering receptor flexibility.
Averaged over three cross-docking datasets, in total containing 35 different pharmaceutically relevant receptor-ligand complexes, Fleksy reproduces the observed binding mode within 2.0 Å for 78% of the complexes. This compares favorably to the rigid receptor FlexX program  which on average reaches a success rate of 44% for these datasets.
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