- Oral presentation
- Open Access
Fleksy: a flexible approach to induced fit docking
© Markus et al; licensee BioMed Central Ltd. 2010
- Published: 04 May 2010
- Complex Optimization
- Small Molecule Ligand
- Rotamer Library
- Receptor Flexibility
- Histidine Side Chain
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.
- Nabuurs SB, Wagener M, de Vlieg J: J Med Chem. 2007, 50: 6507-10.1021/jm070593p.View ArticleGoogle Scholar
- Claussen H, Buning C, Rarey M, Lengauer T: J Mol Biol. 2001, 308: 377-10.1006/jmbi.2001.4551.View ArticleGoogle Scholar
- Rarey M, Kramer B, Lengauer T, Klebe G: J Mol Biol. 1996, 261: 470-10.1006/jmbi.1996.0477.View ArticleGoogle Scholar
This article is published under license to BioMed Central Ltd.