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  4. MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of Drug Bank, ChEMBL, Pub Chem, GDB-11, and GDB-13
 
research article

MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of Drug Bank, ChEMBL, Pub Chem, GDB-11, and GDB-13

Awale, Mahendra
•
Van Deursen, Ruud
•
Reymond, Jean-Louis
2013
Journal Of Chemical Information And Modeling

The MQN-mapplet is a Java application giving access to the structure of small molecules in large databases via color-coded maps of their chemical space. These maps are projections from a 42-dimensional property space defined by 42 integer value descriptors called molecular quantum numbers (MQN), which count different categories of atoms, bonds, polar groups, and topological features and categorize molecules by size, rigidity, and polarity. Despite its simplicity, MQN-space is relevant to biological activities. The MQN-mapplet allows localization of any molecule on the color-coded images, visualization of the molecules, and identification of analogs as neighbors on the MQN-map or in the original 42-dimensional MQN-space. No query molecule is necessary to start the exploration, which may be particularly attractive for nonchemists. To our knowledge, this type of interactive exploration tool is unprecedented for very large databases such as Pub Chem and GDB-13 (almost one billion molecules). The application is freely available for download at www.gdb.unibe.ch.

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Type
research article
DOI
10.1021/ci300513m
Web of Science ID

WOS:000315478900019

Author(s)
Awale, Mahendra
Van Deursen, Ruud
Reymond, Jean-Louis
Date Issued

2013

Publisher

Amer Chemical Soc

Published in
Journal Of Chemical Information And Modeling
Volume

53

Issue

2

Start page

509

End page

518

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
SV  
Available on Infoscience
March 28, 2013
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/90784
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