eprintid: 28401
rev_number: 21
userid: 5901
dir: disk0/00/02/84/01
datestamp: 2016-08-23 14:27:37
lastmod: 2021-04-09 06:55:45
status_changed: 2016-08-23 14:27:37
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Koes, DR
creators_name: Pabon, NA
creators_name: Deng, X
creators_name: Phillips, MA
creators_name: Camacho, CJ
creators_email: dkoes@pitt.edu
creators_email: 
creators_email: 
creators_email: 
creators_email: ccamacho@pitt.edu
creators_id: DKOES
creators_id: 
creators_id: 
creators_id: 
creators_id: CCAMACHO
creators_orcid: 0000-0002-6892-6614
creators_orcid: 
creators_orcid: 
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title: A teach-discover-treat application of ZincPharmer: An online interactive pharmacophore modeling and virtual screening tool
ispublished: pub
divisions: sch_med_Computational_Systems_Biology
full_text_status: public
abstract: 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:
date: 2015-08-10
date_type: published
publication: PLoS ONE
volume: 10
number: 8
institution: University of Pittsburgh
refereed: TRUE
etd_access_restriction: immediate
etd_patent_pending: FALSE
id_number: 10.1371/journal.pone.0134697
citation:   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).       
document_url: http://d-scholarship-dev.library.pitt.edu/28401/1/journal.pone.0134697.PDF
document_url: http://d-scholarship-dev.library.pitt.edu/28401/3/licence.txt