Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/6382
Title: Hsp90 Inhibitors, part 2: combining ligand-based and structure-based approches for virtual screening application
Authors: Caroli, A.
Ballante, F.
Wickersham, R. B.
Corelli, Federico 
Ragno, R.
Issue Date: 2014
Project: None 
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING
Abstract: 
Hsp90 continues to be an important target for pharmaceutical discovery. In this project, virtual screening (VS) for novel Hsp90 inhibitors was performed using a combination of Autodock and Surflex-Sim (LB) scoring functions with the predictive ability of 3-D QSAR models, previously generated with the 3-D QSAutogrid/R procedure. Extensive validation of both structurebased (SB) and ligand-based (LB), through realignments and cross-alignments, allowed the definition of LB and SB alignment rules. The mixed LB/SB protocol was applied to virtually screen potential Hsp90 inhibitors from the NCI Diversity Set composed of 1785 compounds. A selected ensemble of 80 compounds were biologically tested. Among these molecules, preliminary data yielded four derivatives exhibiting IC50 values ranging between 18 and 63 μM as hits for a subsequent medicinal chemistry optimization procedure.
Description: 
61317
URI: http://hdl.handle.net/20.500.12779/6382
ISSN: 1549-960X
DOI: 10.1021/ci400760a
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