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A teach-discover-treat application of ZincPharmer: An online interactive pharmacophore modeling and virtual screening tool

Koes, DR and Pabon, NA and Deng, X and Phillips, MA and Camacho, CJ (2015) A teach-discover-treat application of ZincPharmer: An online interactive pharmacophore modeling and virtual screening tool. PLoS ONE, 10 (8).

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Abstract

© 2015 Koes et al. The 2012 Teach-Discover-Treat (TDT) community-wide experiment provided a unique opportunity to test prospective virtual screening protocols targeting the anti-malarial target dihydroorotate dehydrogenase (DHODH). Facilitated by ZincPharmer, an open access online interactive pharmacophore search of the ZINC database, the experience resulted in the development of a novel classification scheme that successfully predicted the bound structure of a non-triazolopyrimidine inhibitor, as well as an overall hit rate of 27% of tested active compounds from multiple novel chemical scaffolds. The general approach entailed exhaustively building and screening sparse pharmacophore models comprising of a minimum of three features for each bound ligand in all available DHODH co-crystals and iteratively adding features that increased the number of known binders returned by the query. Collectively, the TDT experiment provided a unique opportunity to teach computational methods of drug discovery, develop innovative methodologies and prospectively discover new compounds active against DHODH. Copyright:


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Koes, DRdkoes@pitt.eduDKOES0000-0002-6892-6614
Pabon, NA
Deng, X
Phillips, MA
Camacho, CJccamacho@pitt.eduCCAMACHO
Date: 10 August 2015
Date Type: Publication
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Journal or Publication Title: PLoS ONE
Volume: 10
Number: 8
DOI or Unique Handle: 10.1371/journal.pone.0134697
Institution: University of Pittsburgh
Schools and Programs: School of Medicine > Computational and Systems Biology
Refereed: Yes
Date Deposited: 23 Aug 2016 14:27
Last Modified: 05 Feb 2019 12:55
URI: http://d-scholarship.pitt.edu/id/eprint/28401

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