Ensemble docking to difficult targets in early-stage drug discovery: Methodology and application to fibroblast growth factor 23,Chemical Biology & Drug Design

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Ensemble docking to difficult targets in early-stage drug discovery: Methodology and application to fibroblast growth factor 23
Chemical Biology & Drug Design ( IF 3.2 ) Pub Date : 2017-11-03 23:16:16 , DOI: 10.1111/cbdd.13110
Hector A. Velazquez _{1,

2} , Demian Riccardi _{1,

2} , Zhousheng Xiao ₃ , Leigh Darryl Quarles ₃ , Charless Ryan Yates ₄ , Jerome Baudry _{1,

2} , Jeremy C. Smith _{1,

2}

Affiliation

An ensemble docking protocol is presented which is used to computationally propose compounds to anatagonize FGF23 activity. Further simulations propose a binding pocket and propose a mechanism of action for the experimentally verified FGF23 antagonist compounds.

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