Enrichment of Druggable Conformations from Apo Protein Structures Using Cosolvent-Accelerated Molecular Dynamics

Enrichment of Druggable Conformations from Apo Protein Structures Using Cosolvent-Accelerated Molecular Dynamics

Here we describe the development of an improved workflow for utilizing experimental and simulated protein conformations in the structure-based design of inhibitors for anti-apoptotic Bcl-2 family proteins. Traditional structure-based approaches on similar targets are often constrained by the sparsit...

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Bibliographic Details
Main Authors: Andrew Kalenkiewicz, Barry J. Grant, Chao-Yie Yang
Format: Article
Language:English
Published: MDPI AG 2015-04-01
Series:Biology
Subjects:
Bcl-2 proteins
protein–protein interactions
principal component analysis
hierarchical clustering
binding site hotspot mapping
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Bcl-xL inhibitors
computational docking
Online Access:http://www.mdpi.com/2079-7737/4/2/344

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http://www.mdpi.com/2079-7737/4/2/344

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