How Much Binding Affinity Can be Gained by Filling a Cavity

Binding affinity optimization is critical during drug development. Here, we evaluate the thermodynamic consequences of filling a binding cavity with functionalities of increasing van der Waals radii (-H, -F, -Cl, and CH₃) that improve the geometric fit without participating in hydrogen bonding or ot...

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Veröffentlicht in:	Chemical biology & drug design 2010-02, Vol.75 (2), p.143-151
Hauptverfasser:	Kawasaki, Yuko, Chufan, Eduardo E, Lafont, Virginie, Hidaka, Koushi, Kiso, Yoshiaki, Mario Amzel, L, Freire, Ernesto
Format:	Artikel
Sprache:	eng
Schlagworte:	binding affinity Binding Sites Calorimetry Crystallography, X-Ray Drug Design enthalpy entropy halogens HIV Protease Inhibitors - chemistry HIV Protease Inhibitors - metabolism Humans Hydrogen Bonding isothermal titration calorimetry Protein Binding Protein Structure, Tertiary thermodynamic optimization Thermodynamics
Online-Zugang:	Volltext
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