Chemical library screening approaches to aid the design of protein–protein inhibitors

2013 ◽  
pp. 32-45
Author(s):  
Luca Laraia ◽  
David R Spring
Keyword(s):  
Library Screening ◽  
Protein Inhibitors ◽  
Chemical Library ◽  
Screening Approaches

Chemical library screening for WNK signalling inhibitors using fluorescence correlation spectroscopy

2013 ◽  
Vol 455 (3) ◽  
pp. 339-345 ◽  
Author(s):  
Takayasu Mori ◽  
Eriko Kikuchi ◽  
Yuko Watanabe ◽  
Shinya Fujii ◽  
Mari Ishigami-Yuasa ◽  
...  
Keyword(s):  
High Throughput ◽  
Fluorescence Correlation Spectroscopy ◽  
Correlation Spectroscopy ◽  
Library Screening ◽  
Chemical Library ◽  
Fluorescence Correlation ◽  
Fluorescent Correlation Spectroscopy

To discover WNK–OSR1/SPAK signalling inhibitors, we generated a new high-throughput system using fluorescent correlation spectroscopy capable of screening compounds that disrupt the binding of two molecules. We finally identified two novel and promising compounds for WNK–OSR1/SPAK signalling inhibition.

scholarly journals Phenotype-based high-content chemical library screening identifies statins as inhibitors of in vivo lymphangiogenesis

2012 ◽  
Vol 109 (40) ◽  
pp. E2665-E2674 ◽  
Author(s):  
M. M. P. Schulz ◽  
F. Reisen ◽  
S. Zgraggen ◽  
S. Fischer ◽  
D. Yuen ◽  
...  
Keyword(s):  
Library Screening ◽  
Chemical Library

scholarly journals Front Cover: Development and Validation of 2D Difference Intensity Analysis for Chemical Library Screening by Protein-Detected NMR Spectroscopy (ChemBioChem 5/2018)

ChemBioChem ◽  
2018 ◽  
Vol 19 (5) ◽  
pp. 419-419
Author(s):  
John M. Egner ◽  
Davin R. Jensen ◽  
Michael D. Olp ◽  
Nolan W. Kennedy ◽  
Brian F. Volkman ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Library Screening ◽  
Intensity Analysis ◽  
Chemical Library ◽  
Front Cover ◽  
Development And Validation

scholarly journals Multiplexed experimental strategies for fragment library screening using SPR biosensors

2020 ◽  
Author(s):  
Edward A. FitzGerald ◽  
Darius Vagrys ◽  
Giulia Opassi ◽  
Hanna F. Klein ◽  
David J. Hamilton ◽  
...  
Keyword(s):  
Library Screening ◽  
Lead Discovery ◽  
Chemical Library ◽  
Innovative Strategies ◽  
Spr Biosensor ◽  
Screening Experiments ◽  
Fragment Library ◽  
Experimental Approaches ◽  
Orthogonal Methods ◽  
Experimental Strategies

AbstractSurface plasmon resonance biosensor technology (SPR) is ideally suited for fragment-based lead discovery. However, generally suitable experimental procedures or detailed protocols are lacking, especially for structurally or physico-chemically challenging targets or when tool compounds are lacking. Success depends on accounting for the features of both the target and the chemical library, purposely designing screening experiments for identification and validation of hits with desired specificity and mode-of-action, and availability of orthogonal methods capable of confirming fragment hits. By adopting a multiplexed strategy, the range of targets and libraries amenable to an SPR biosensor-based approach for identifying hits is considerably expanded. We here illustrate innovative strategies using five challenging targets and variants thereof. Two libraries of 90 and 1056 fragments were screened using two different flow-based SPR biosensor systems, allowing different experimental approaches. Practical considerations and procedures accounting for the characteristics of the proteins and libraries, and that increase robustness, sensitivity, throughput and versatility are highlighted.

scholarly journals RedDB, a Computational Database of Electroactive Molecules for Aqueous Redox Flow Batteries

2021 ◽  
Author(s):  
Elif Sorkun ◽  
Qi Zhang ◽  
Abhishek Khetan ◽  
murat cihan sorkun ◽  
Süleyman Er
Keyword(s):  
High Performance ◽  
Chemical Space ◽  
Aqueous Solubility ◽  
Solubility Prediction ◽  
Chemical Library ◽  
Redox Flow Batteries ◽  
Flow Batteries ◽  
Virtual Chemical Libraries ◽  
Electroactive Molecules ◽  
Screening Approaches

An increasing number of electroactive compounds have recently been explored for their use in high-performance redox flow batteries for grid-scale energy storage. Given the vast and highly diverse chemical space of the candidate compounds, it is alluring to access their physicochemical properties in a speedy way. High-throughput virtual screening approaches, which use powerful combinatorial techniques for systematic enumerations of large virtual chemical libraries and respective property evaluations, are indispensable tools for an agile exploration of the designated chemical space. Herein, RedDB: a computational database that contains 31,677 molecules from two prominent classes of organic electroactive compounds, quinones and aza-aromatics, has been presented. RedDB incorporates miscellaneous physicochemical property information of the compounds that can potentially be employed as battery performance descriptors. RedDB’s development steps, including: i)chemical library generation, ii) molecular property prediction based on quantum chemical calculations, iii) aqueous solubility prediction using machine learning, and iv) data processing and database creation, have been described.

Abstract LB-129: Small molecular library screening to find methyl binding domain 2 protein inhibitors

2014 ◽  
Author(s):  
Nicolas A. Wyhs ◽  
Hugh Giovinazzo ◽  
David Walker ◽  
Srinivasan Yegnasubramanian ◽  
William G. Nelson
Keyword(s):  
Binding Domain ◽  
Library Screening ◽  
Protein Inhibitors ◽  
Molecular Library

In Silico Chemical Library Screening and Experimental Validation of a Novel 9-Aminoacridine Based Lead-Inhibitor of Human S-Adenosylmethionine Decarboxylase.

ChemInform ◽  
2007 ◽  
Vol 38 (49) ◽  
Author(s):  
Wesley H. Brooks ◽  
Diane E. McCloskey ◽  
Kenyon G. Daniel ◽  
Steven E. Ealick ◽  
John A. III Secrist ◽  
...  
Keyword(s):  
In Silico ◽  
Experimental Validation ◽  
Library Screening ◽  
Chemical Library ◽  
Adenosylmethionine Decarboxylase

scholarly journals In silico chemical library screening and experimental validation of novel compounds with potential varroacide activities

2019 ◽  
Vol 160 ◽  
pp. 11-19
Author(s):  
Clémence Riva ◽  
Peggy Suzanne ◽  
Gaël Charpentier ◽  
Fabienne Dulin ◽  
Marie-Pierre Halm-Lemeille ◽  
...  
Keyword(s):  
In Silico ◽  
Experimental Validation ◽  
Library Screening ◽  
Chemical Library

scholarly journals Development and Validation of 2D Difference Intensity Analysis for Chemical Library Screening by Protein-Detected NMR Spectroscopy

ChemBioChem ◽  
2018 ◽  
Vol 19 (5) ◽  
pp. 448-458 ◽  
Author(s):  
John M. Egner ◽  
Davin R. Jensen ◽  
Michael D. Olp ◽  
Nolan W. Kennedy ◽  
Brian F. Volkman ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Library Screening ◽  
Intensity Analysis ◽  
Chemical Library ◽  
Development And Validation

scholarly journals Identification of Three Classes of Heteroaromatic Compounds with Activity against Intracellular Trypanosoma cruzi by Chemical Library Screening

2009 ◽  
Vol 3 (2) ◽  
pp. e384 ◽  
Author(s):  
Esther Bettiol ◽  
Marie Samanovic ◽  
Andrew S. Murkin ◽  
Jayne Raper ◽  
Frederick Buckner ◽  
...  
Keyword(s):  
Trypanosoma Cruzi ◽  
Library Screening ◽  
Chemical Library ◽  
Heteroaromatic Compounds
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