Paper Info
Title
Epharmer: An Integrated And Graphical Software For Pharmacophore-Based Virtual Screening
Abstract
Pharmacophore-based virtual screening (VS) has emerged as an efficient computer-aided drug design technique when appraising multiple ligands with similar structures or targets with unknown crystal structures. Current pharmacophore modeling and analysis software suffers from inadequate integration of mainstream methods and insufficient user-friendly program interface. In this study, we propose a stand-alone, integrated, graphical software for pharmacophore-based VS, termed ePharmer. Both ligand-based and structure-based pharmacophore generation methods were integrated into a compact architecture. Fine-grained modules were carefully organized into the computing, integration, and visualization layers. Graphical design covered the global user interface and specific user operations including editing, evaluation, and task management. Metabolites prediction analysis with the chosen VS result is provided for preselection of wet experiments. Moreover, the underlying computing units largely adopted the preliminary work of our research team. The presented software is currently in client use and will be released for both professional and nonexpert users. Experimental results verified the favorable computing capability, user convenience, and case performance of the proposed software.
Year
DOI
Venue
2021
10.1002/jcc.26743
JOURNAL OF COMPUTATIONAL CHEMISTRY
Keywords
DocType
Volume
graphical CADD software, ligand-based pharmacophore modeling, stand-alone computation software, structure-based pharmacophore modeling, virtual screening
Journal
42
Issue
ISSN
Citations 
30
0192-8651
0
PageRank 
References 
Authors
0.34
0
6
Name
Order
Citations
PageRank
Yuxia Mao100.34
Shiliang Li200.34
Bojie Gong300.34
Luhua Lai436933.78
Gaoqi He500.68
Honglin Li625618.16