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A schematic diagram of a molecule and its beta-shape. Figure drawn by using the BetaConcept[44] and BetaMol program freely available from VDRC.

By Jae-Kwan Kim (471831), Chung-In Won (717037), Jehyun Cha (717038), Kichun Lee (448713) and Deok-Soo Kim (471832)

Abstract

<p>(a) A two-dimensional molecule, (b) A two-dimensional molecule and its Connolly surface corresponding to the red circular probe, and (c) the beta-shape corresponding to the probe, (d) the van der Waals model of a protein (PDB id 1oq5), (e) the Connolly surface for water molecule (with 1.4Å radius), and (f) the corresponding beta-shape.</p

Topics: Biological Sciences, analysis, pocket recognition algorithm, Optimal Ligand Descriptor, shape descriptor, van der Waals volume, screening, pocket recognition, ligand shape descriptor
Year: 2015
DOI identifier: 10.1371/journal.pone.0122787.g001
OAI identifier: oai:figshare.com:article/1366931
Provided by: FigShare
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