relation: http://d-scholarship-dev.library.pitt.edu/28401/
title: A teach-discover-treat application of ZincPharmer: An online interactive pharmacophore modeling and virtual screening tool
creator: Koes, DR
creator: Pabon, NA
creator: Deng, X
creator: Phillips, MA
creator: Camacho, CJ
description: 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
type: Article
type: PeerReviewed
format: application/pdf
language: en
rights: attached
identifier: http://d-scholarship-dev.library.pitt.edu/28401/1/journal.pone.0134697.PDF
format: text/plain
language: en
rights: attached
identifier: http://d-scholarship-dev.library.pitt.edu/28401/3/licence.txt
identifier:   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).       
relation: 10.1371/journal.pone.0134697