Scaffold fragmentation and substructure hopping reveal potential, robustness, and limits of computer-aided pattern analysis (C@PA)

Computer-aided pattern analysis (C@PA) was recently presented as a powerful tool to predict multitarget ABC transporter inhibitors. The backbone of this computational methodology was the statistical analysis of frequently occurring molecular features amongst a fixed set of reported small-molecules t...

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Bibliographic Details

Main Authors:	Vigneshwaran Namasivayam, Katja Silbermann, Jens Pahnke, Michael Wiese, Sven Marcel Stefan
Format:	Artigo
Language:	Inglês
Published:	American Association for the Advancement of Science (AAAS) 2021-01-01
Series:	Computational and Structural Biotechnology Journal
Subjects:	Well-studied ABC transporters ABCB1 (P-gp) ABCC1 (MRP1) ABCG2 (BCRP) Under-studied ABC transporters (e.g., ABCA7) Triple / multitarget / broad-spectrum / promiscuous inhibitor / antagonist
Online Access:	http://www.sciencedirect.com/science/article/pii/S2001037021001999
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