نتایج جستجو برای: ligand protein interactions

تعداد نتایج: 1611076  

Journal: :The journal of physical chemistry letters 2015
Quentin Chappuis Jonas Milani Basile Vuichoud Aurélien Bornet Alvar D Gossert Geoffrey Bodenhausen Sami Jannin

The affinity between a chosen target protein and small molecules is a key aspect of drug discovery. Screening by popular NMR methods such as Water-LOGSY suffers from low sensitivity and from false positives caused by aggregated or denatured proteins. This work demonstrates that the sensitivity of Water-LOGSY can be greatly boosted by injecting hyperpolarized water into solutions of proteins and...

Journal: :Journal of medicinal chemistry 2004
Philippe Ferrara Holger Gohlke Daniel J Price Gerhard Klebe Charles L Brooks

An assessment of nine scoring functions commonly applied in docking using a set of 189 protein-ligand complexes is presented. The scoring functions include the CHARMm potential, the scoring function DrugScore, the scoring function used in AutoDock, the three scoring functions implemented in DOCK, as well as three scoring functions implemented in the CScore module in SYBYL (PMF, Gold, ChemScore)...

Journal: :Journal of Chemical Theory and Computation 2010

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