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J Chem Inf Model. 2008 Jan;48(1):186-96. Epub 2007 Nov 29.

Similarity based docking.

Author information

1
Institute for Informatics, Research and Educational Unit for Bioinformatics and Practical Informatics, Ludwig-Maximilians-University, Amalienstrasse 17, D-80333 Munich, Germany.

Abstract

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.

PMID:
18044949
DOI:
10.1021/ci700124r
[Indexed for MEDLINE]

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