Similarity Based Docking

We have recently introduced GMA, a highly efficient method for flexible molecular alignment. Here we show how this approach can be used to improve docking accuracy and efficiency, in cases where a complex structure of a ligand with the target protein is known. In cases where a known ligand exists, y...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2008-01, Vol.48 (1), p.186-196
Main Authors: Marialke, J, Tietze, S, Apostolakis, Joannis
Format: Article
Language:English
Subjects:
Binding Sites
Crystallography, X-Ray
Ligands
Models, Chemical
Models, Molecular
Molecular structure
Molecules
Proteins
Proteins - chemistry
Proteins - metabolism
Reproducibility of Results
Time Factors
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Description
Summary:We have recently introduced GMA, a highly efficient method for flexible molecular alignment. Here we show how this approach can be used to improve docking accuracy and efficiency, in cases where a complex structure of a ligand with the target protein is known. In cases where a known ligand exists, yet the complex structure is unknown it is possible to make use of the advantages offered by this approach, by combining it with standard ligand docking.
ISSN:1549-9596
1549-960X
DOI:10.1021/ci700124r