High-Throughput Oil-Encapsulated Nanodroplet Crystallisation for Organic-Soluble Small Molecule Structure Elucidation and Polymorph Screening

2019 ◽  
Author(s):  
Andrew Tyler ◽  
Ronnie Ragbirsingh ◽  
Charles James McMonagle ◽  
Paul Gordon Waddell ◽  
Sarah Elizabeth Heaps ◽  
...  
Keyword(s):  
Small Molecule ◽  
High Throughput ◽  
Structure Elucidation ◽  
Molecule Structure ◽  
Polymorph Screening

Current and future deep learning algorithms for MS/MS‐based small molecule structure elucidation

2021 ◽  
Author(s):  
Youzhong Liu ◽  
Thomas De Vijlder ◽  
Wout Bittremieux ◽  
Kris Laukens ◽  
Wouter Heyndrickx
Keyword(s):  
Deep Learning ◽  
Small Molecule ◽  
Structure Elucidation ◽  
Learning Algorithms ◽  
Molecule Structure

scholarly journals Enhanced measurement of residual chemical shift anisotropy for small molecule structure elucidation

2018 ◽  
Vol 54 (34) ◽  
pp. 4254-4257 ◽  
Author(s):  
Yizhou Liu ◽  
Ryan D. Cohen ◽  
Kirk R. Gustafson ◽  
Gary E. Martin ◽  
R. Thomas Williamson
Keyword(s):  
Chemical Shift ◽  
Data Quality ◽  
Structure Analysis ◽  
Small Molecule ◽  
Structure Elucidation ◽  
Chemical Shift Anisotropy ◽  
Molecular Alignment ◽  
Molecule Structure ◽  
Simple Strategy ◽  
Residual Chemical Shift Anisotropy

A simple strategy is introduced to accurately measure residual chemical shift anisotropies (RCSAs) from strong molecular alignment in the mesophase of poly-γ-(benzyl-l-glutamate). The improved data quality greatly enhances the utility of RCSA in small molecule structure analysis.

scholarly journals Development of a Novel High-Throughput Screen and Identification of Small-Molecule Inhibitors of the Gα–RGS17 Protein–Protein Interaction Using AlphaScreen

2011 ◽  
Vol 16 (8) ◽  
pp. 869-877 ◽  
Author(s):  
Duncan I. Mackie ◽  
David L. Roman
Keyword(s):  
Small Molecule ◽  
High Throughput ◽  
Protein Interaction ◽  
High Throughput Screening ◽  
Drug Targets ◽  
Screening Method ◽  
Fold Increase ◽  
Rgs Proteins ◽  
High Throughput Screen ◽  
Protein Protein Interaction

In this study, the authors used AlphaScreen technology to develop a high-throughput screening method for interrogating small-molecule libraries for inhibitors of the Gαo–RGS17 interaction. RGS17 is implicated in the growth, proliferation, metastasis, and the migration of prostate and lung cancers. RGS17 is upregulated in lung and prostate tumors up to a 13-fold increase over patient-matched normal tissues. Studies show RGS17 knockdown inhibits colony formation and decreases tumorigenesis in nude mice. The screen in this study uses a measurement of the Gαo–RGS17 protein–protein interaction, with an excellent Z score exceeding 0.73, a signal-to-noise ratio >70, and a screening time of 1100 compounds per hour. The authors screened the NCI Diversity Set II and determined 35 initial hits, of which 16 were confirmed after screening against controls. The 16 compounds exhibited IC50 <10 µM in dose–response experiments. Four exhibited IC50 values <6 µM while inhibiting the Gαo–RGS17 interaction >50% when compared to a biotinylated glutathione-S-transferase control. This report describes the first high-throughput screen for RGS17 inhibitors, as well as a novel paradigm adaptable to many other RGS proteins, which are emerging as attractive drug targets for modulating G-protein-coupled receptor signaling.

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