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Bioorg Med Chem Lett. 2007 Feb 1;17(3):722-6. Epub 2006 Nov 1.

Pharmacophore identification of KSP inhibitors.

Author information

1
Department of Medicinal Chemistry, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China.

Abstract

A three-dimensional pharmacophore model was developed based on 25 currently available KSP (kinesin spindle protein) inhibitors in Catalyst software package. The best pharmacophore hypothesis (Hypo1), consisting of four chemical features (one hydrogen-bond acceptor, one hydrogen-bond donor, one aromatic ring, and one hydrophobic group), has a correlation coefficient of 0.965. The results of our study provide a valuable tool in designing new leads with desired biological activity by virtual screening.

PMID:
17095225
DOI:
10.1016/j.bmcl.2006.10.083
[Indexed for MEDLINE]

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