Three-Dimensional Compound Comparison Methods and Their Application in Drug Discovery

Three-Dimensional Compound Comparison Methods and Their Application in Drug Discovery

Virtual screening has been widely used in the drug discovery process. Ligand-based virtual screening (LBVS) methods compare a library of compounds with a known active ligand. Two notable advantages of LBVS methods are that they do not require structural information of a target receptor and that they...

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Bibliographic Details
Main Authors: Woong-Hee Shin, Xiaolei Zhu, Mark Gregory Bures, Daisuke Kihara
Format: Article
Language:English
Published: MDPI AG 2015-07-01
Series:Molecules
Subjects:
ligand-based virtual screening
three-dimensional similarity
ROCS
USR
3D Zernike descriptors
Patch-Surfer
PL-PatchSurfer
molecular shape
molecular surface
Online Access:http://www.mdpi.com/1420-3049/20/7/12841

Internet

http://www.mdpi.com/1420-3049/20/7/12841

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