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

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: Article
Language:English
Published: Elsevier 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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http://www.sciencedirect.com/science/article/pii/S2001037021001999

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