Abstract:
:Fifteen KSP inhibitors were docked into the receptor and the binding mode was analyzed for the first time. It was considered that in addition to the main binding pocket all the inhibitors merged in, there exists a cooperative minor binding pocket, which could be explored for significantly increased binding affinity. In addition, a good linear relationship between the biological activities and the lowest binding free energies has also been found. This may help in predicting the binding affinity of newly designed KSP inhibitors.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Jiang C,Chen Y,Wang X,You Qdoi
10.1007/s00894-007-0219-2subject
Has Abstractpub_date
2007-09-01 00:00:00pages
987-92issue
9eissn
1610-2940issn
0948-5023journal_volume
13pub_type
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