creators_name: Singh, Harinder
creators_name: Singh, Sandeep
creators_name: Singla, Deepak
creators_name: Agarwal, Subhash M
creators_name: Raghava, G.P.S.
type: article
datestamp: 2015-07-13 12:43:41
lastmod: 2015-07-14 05:10:18
metadata_visibility: show
title: QSAR based model for discriminating EGFR inhibitors and non-inhibitors using Random forest.
ispublished: pub
subjects: QR
keywords:  EGFR inhibitors; Classification of EGFR inhibitors and non-inhibitors; Active substructure; Active functional groups; PubChem fingerprint; QSAR; Random forest
note: This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

abstract: Epidermal Growth Factor Receptor (EGFR) is a well-characterized cancer drug target. In the past, several QSAR models have been developed for predicting inhibition activity of molecules against EGFR. These models are useful to a limited set of molecules for a particular class like quinazoline-derivatives. In this study, an attempt has been made to develop prediction models on a large set of molecules (~3500 molecules) that include diverse scaffolds like quinazoline, pyrimidine, quinoline and indole.
date: 2015
date_type: published
publication: Biology direct
volume: 10
publisher: BioMedCentral
pagerange: 10
refereed: TRUE
issn: 1745-6150
official_url: http://www.biologydirect.com/content/10/1/10
citation:   Singh, Harinder and Singh, Sandeep and Singla, Deepak and Agarwal, Subhash M and Raghava, G.P.S.  (2015) QSAR based model for discriminating EGFR inhibitors and non-inhibitors using Random forest.  Biology direct, 10.  p. 10.  ISSN 1745-6150     
document_url: http://crdd.osdd.net/open/1638/1/GPSR%202015%20prot%20str%20functio%20...24783.pdf