期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 48, 期 1, 页码 186-196出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci700124r
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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.
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