Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors

2015 ◽  
Vol 11 (1) ◽  
pp. 178-189 ◽  
Author(s):  
Chandrabose Selvaraj ◽  
Ankur Omer ◽  
Poonam Singh ◽  
Sanjeev Kumar Singh
Keyword(s):  
Molecular Recognition ◽  
Binding Site ◽  
Combinatorial Library ◽  
Md Simulation ◽  
Library Design ◽  
Domino Effect ◽  
Combinatorial Library Design

The domino effect illustrates that libraries of purvalanol-A are attuned to fill the allosteric binding site of HTLV-1 PR through molecular recognition and shows proper binding of ligand pharmacophoric features in receptor contours.

A Rapid Python-Based Methodology for Target-Focused Combinatorial Library Design

2016 ◽  
Vol 19 (1) ◽  
pp. 25-35 ◽  
Author(s):  
Shiliang Li ◽  
Yuwei Song ◽  
Xiaofeng Liu ◽  
Honglin Li
Keyword(s):  
Combinatorial Library ◽  
Library Design ◽  
Combinatorial Library Design

A Scalable Approach to Combinatorial Library Design for Drug Discovery

2007 ◽  
Vol 48 (1) ◽  
pp. 27-41 ◽  
Author(s):  
Puneet Sharma ◽  
Srinivasa Salapaka ◽  
Carolyn Beck
Keyword(s):  
Drug Discovery ◽  
Combinatorial Library ◽  
Library Design ◽  
Combinatorial Library Design
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