Fragment Screening for the Modelling Community: SPR, ITC, and Crystallography
AUSTRALIAN JOURNAL OF CHEMISTRY（2014）
摘要
The SAMPL (Statistical Assessment of the Modelling of Proteins and Ligands) challenge brought together experimentalists and modellers in an effort to improve our understanding of chemical and biochemical systems so better modelling tools can be developed. The most recent challenge, SAMPL3, held at Stanford University in August 2011, was an attempt to improve the methods used to predict how small fragment compounds bind to proteins, and the protein chosen for this test was bovine trypsin. Surface plasmon resonance was used to screen 500 compounds from a Maybridge fragment library and these compounds were subsequently used to soak crystals of trypsin and the best hits were also characterised by isothermal titration calorimetry. We present methods used for the surface plasmon resonance and the isothermal titration calorimetry experiments, as well as the results for these methods and those compounds that were found in the crystal structures.
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关键词
catalysis,macromolecules,educational,physical chemistry,combinatorial chemistry,pharmaceutical chemistry,quantum chemistry,analytical chemistry,structure,biosensors,crystallography,nanotechnology,crystal structures,spectroscopy,density functional theory,electrochemistry,amino acids,inorganic chemistry,reaction mechanisms,self assembly,surface chemistry,peptide,mass spectrometry,organic chemistry,enzymes,medicinal chemistry,proteins,computational chemistry,interfaces,combinatorial,supramolecular chemistry,biological chemistry,colloids,biocatalysis,ab initio calculations,green chemistry,polymer chemistry,kinetics,ionic liquids,photochemistry,sensors
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