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468 Newest Publications about the topic high-throughput screening

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What Happens after Activation of Ascaridole? Reactive Compounds and Their Implications for Skin Sensitization

24-Aug-2016 | Amar G. Chittiboyina; Cristina Avonto; Ikhlas A. Khan, Chemical Research in Toxicology, 2016

To replace animal testing and improve the prediction of skin sensitization, significant attention has been directed to the use of alternative methods. The direct peptide reactivity assay (DPRA), the regulatory agencies’ approved alternative in chemico method, has been applied for understanding ...

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Data-Driven Derivation of an “Informer Compound Set” for Improved Selection of Active Compounds in High-Throughput Screening

16-Aug-2016 | Shardul Paricharak; Adriaan P. IJzerman; Jeremy L. Jenkins; Andreas Bender; Florian Nigsch, Journal of Chemical Information and Modeling, 2016

Despite the usefulness of high-throughput screening (HTS) in drug discovery, for some systems, low assay throughput or high screening cost can prohibit the screening of large numbers of compounds. In such cases, iterative cycles of screening involving active learning (AL) are employed, creating ...

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Cell-Based Medicinal Chemistry Optimization of High-Throughput Screening (HTS) Hits for Orally Active Antimalarials. Part 1: Challenges in Potency and Absorption, Distribution, Metabolism, Excretion/Pharmacokinetics (ADME/PK)

13-Sep-2013 | Arnab K. Chatterjee, Journal of Medicinal Chemistry, 2013

Malaria represents a significant health issue, and novel and effective drugs are needed to address parasite resistance that has emerged to the current drug arsenal. Antimalarial drug discovery has historically benefited from a whole-cell (phenotypic) screening approach to identify lead molecules. ...

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Screening and Evaluation of Small Organic Molecules as ClpB Inhibitors and Potential Antimicrobials

04-Sep-2013 | Ianire Martin; Jarl Underhaug; Garbiñe Celaya; Fernando Moro; Knut Teigen; Aurora Martinez; Arturo Muga, Journal of Medicinal Chemistry, 2013

Inhibition of ClpB, the bacterial representative of the heat-shock protein 100 family that is associated with virulence of several pathogens, could be an effective strategy to develop new antimicrobial agents. Using a high-throughput screening method, we have identified several compounds that ...

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Dihydrothiazolopyridone Derivatives as a Novel Family of Positive Allosteric Modulators of the Metabotropic Glutamate 5 (mGlu5) Receptor

04-Sep-2013 | José Manuel Bartolomé-Nebreda; Susana Conde-Ceide; Francisca Delgado; Laura Iturrino; Joaquín Pastor; Miguel Ángel P ..., Journal of Medicinal Chemistry, 2013

Starting from a singleton chromanone high throughput screening (HTS) hit, we describe a focused medicinal chemistry optimization effort leading to the identification of a novel series of phenoxymethyl-dihydrothiazolopyridone derivatives as selective positive allosteric modulators (PAMs) of the ...

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Cell-Based Medicinal Chemistry Optimization of High Throughput Screening Hits for Orally Active Antimalarials. Part 2: Hits from SoftFocus Kinase and other Libraries

30-Aug-2013 | Yassir Younis; Leslie J. Street; David Waterson; Michael J. Witty; Kelly Chibale, Journal of Medicinal Chemistry, 2013

Journal of Medicinal Chemistry DOI: 10.1021/jm400279y

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Lessons from (S)-6-(1-(6-(1-Methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)quinoline (PF-04254644), an Inhibitor of Receptor Tyrosine Kinase c-Met with High Protein Kinase Selectivity but Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats

29-Aug-2013 | J. Jean Cui; Hong Shen; Michelle Tran-Dubé; Mitchell Nambu; Michele McTigue; Neil Grodsky; Kevin Ryan; Shinji Yamaza ..., Journal of Medicinal Chemistry, 2013

The hepatocyte growth factor (HGF)/c-Met signaling axis is deregulated in many cancers and plays important roles in tumor invasive growth and metastasis. An exclusively selective c-Met inhibitor (S)-6-(1-(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)quinoline (8) was ...

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Chemical library screening for WNK signaling inhibitors by using fluorescent correlation spectroscopy

27-Aug-2013 | Mori T; Kikuchi E; Watanabe Y; Fujii S; Ishigami-Yuasa M; Kagechika H; Sohara E; Rai T; Sasaki S; Uchida S, Biochemical Journal, 2013

With-no-lysine kinases (WNK) are the causative genes of a hereditary hypertensive disease, pseudohypoaldosteronism type II (PHA II), and form a signal cascade with oxidative stress-responsive 1 (OSR1)/STE20/SPS1-related proline-alanine-rich protein kinase (SPAK) and Slc12a transporters. We have ...

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Stochastic structure determination for conformationally flexible heterogenous molecular clusters. Application to ionic liquids

26-Aug-2013 | Matthew A. Addicoat, Syou Fukuoka, Alister J. Page, Stephan Irle, Journal of Computational Chemistry, 2013

We present a novel method that enables accurate and efficient computational determination of conformationally flexible clusters, “CrazyLego.” This method uses stochastically generated structures in combination with fast quantum mechanical methods. We demonstrate the power of this method by ...

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A high-throughput screen for quorum-sensing inhibitors that target acyl-homoserine lactone synthases [Biochemistry]

20-Aug-2013 | Quin H. Christensen; Tyler L. Grove; Squire J. Booker; E. Peter Greenberg, Proceedings of the National Academy of Sciences current issue, 2013

Many Proteobacteria use N-acyl-homoserine lactone (acyl-HSL) quorum sensing to control specific genes. Acyl-HSL synthesis requires unique enzymes that use S-adenosyl methionine as an acyl acceptor and amino acid donor. We developed and executed an enzyme-coupled high-throughput cell-free screen ...

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