Document Detail

A novel and efficient ligand-based virtual screening approach using the HWZ scoring function and an enhanced shape-density model.
MedLine Citation:
PMID:  23140256     Owner:  NLM     Status:  Publisher    
In this work, we extend our previous ligand shape-based virtual screening approach by using the scoring function Hamza-Wei-Zhan (HWZ) score and an enhanced molecular shape-density model for the ligands. The performance of the method has been tested against the 40 targets in the Database of Useful Decoys and compared with the performance of our previous HWZ score method. The virtual screening results using the novel ligand shape-based approach demonstrated a favorable improvement (area under the receiver operator characteristics curve AUC = .89 ± .02) and effectiveness (hit rate HR(1%) = 53.0% ± 6.3 and HR(10%) = 71.1% ± 4.9). The comparison of the overall performance of our ligand shape-based method with the highest ligand shape-based virtual screening approach using the data fusion of multi queries showed that our strategy takes into account deeper the chemical information of the set of active ligands. Furthermore, the results indicated that our method are suitable for virtual screening and yields superior prediction accuracy than the other study derived from the data fusion using five queries. Therefore, our novel ligand shape-based screening method constitutes a robust and efficient approach to the 3D similarity screening of small compounds and open the door to a whole new approach to drug design by implementing the method in the structure-based virtual screening.
Adel Hamza; Ning-Ning Wei; Ce Hao; Zhilong Xiu; Chang-Guo Zhan
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-12
Journal Detail:
Title:  Journal of biomolecular structure & dynamics     Volume:  -     ISSN:  1538-0254     ISO Abbreviation:  J. Biomol. Struct. Dyn.     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-12     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  8404176     Medline TA:  J Biomol Struct Dyn     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
a Department of Pharmaceutical Sciences , College of Pharmacy, University of Kentucky , 789 South Limestone Street , Lexington , KY , 40536 , USA.
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