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ACS Combinatorial Science

Jingjing Gong, Seshasailam Venkateswaran, Michael G Tanner, James M Stone, Mark Bradley
Polymer microarrays were utilized for the high-throughput screening and discovery of optimal polymeric substrates capable of trapping functional ratiometric fluorescence-based pH sensors. This lead to the identification of poly (methyl methacrylate-co-2-(dimethylamino) ethyl acrylate) (PA101) that allowed, via dip coating, the attachment of fluorescent pH sensors onto the tip of optical fibres that exhibited robust, rapid and reproducible sensing of physiological pH's.
April 11, 2019: ACS Combinatorial Science
Nidhi Mishra, Anoop S Singh, Anand K Agrahari, Sumit K Singh, Mala Singh, Vinod Kumar Tiwari
Glycosyl triazoles are conveniently accessible and contain multiple metal-binding units that may assist in metal-mediated catalysis. Azide derivatives of D-glucose have been converted to their respective aryltriazoles and screened as ligands for the synthesis of 2-substituted benz-fuzed azoles and benzimidazoquinazolinones by Cu-catalyzed intramolecular Ullmann type C-heteroatom coupling. Good to excellent yields for a variety of benz-fused heterocyles were obtained for this readily accessible catalytic system...
April 3, 2019: ACS Combinatorial Science
Wilhelm Maier
A report on the early years of combinatorial materials science and technology. High throughput technologies HTT are found in life science and materials laboratories. While in life sciences HTT became long standard for academia as well as industry, HTT in materials became standard in industry, but not in academia. In life science successful drugs developed with HTT have been reported, while there is no information on successful materials, which made it to the market. Some initial development of HTT in materials sciences is summarized, especially the early applications of artificial intelligence are mentioned...
April 2, 2019: ACS Combinatorial Science
Dileep Kumar Singh, Kyungkuk Jang, Jinhwang Kim, Jeeyeon Lee, Ikyon Kim
A regiospecific synthesis of naphtho[2,1-b]benzofurans with a substituent at the C6 position has been achieved via intramolecular 6-endo-dig electrophilic cyclization under acidic conditions to construct the central aromatic C ring. Screening of the synthesized compounds using a high-content imaging system enabled us to discover novel dual state emissive compounds 2f, 2h, and 6e, which are highly emissive with blue emission in their solid states as well as in solution states in most solvents. In addition, the compounds 6e, 6g and 6i were found to be the most cell permeable in HeLa cells for live cell imaging with negligible phototoxicity...
March 29, 2019: ACS Combinatorial Science
Bingbing Shi, Yuqing Deng, Xiaoyu Li
DNA-encoded chemical libraries (DELs) have become an important ligand discovery technology in biomedical research and drug discovery. DELs can be comprised of hundreds of millions to billions of candidate molecules and provide outstanding chemical diversity for discovering novel ligands and inhibitors for a large variety of biological targets. However, in most cases, DELs are selected against purified and immobilized proteins based on binding affinity. The development and application of DELs to more complex biological targets requires selection methods compatible with non-immobilized and unpurified proteins...
March 28, 2019: ACS Combinatorial Science
Tiago Carneiro Gomes, Dinesh Kumar, Lucas Fugikawa-Santos, Neri Alves, Jeff Kettle
The present study reports a two-level multivariate analysis to optimise the production of anodised aluminium oxide (Al2O3) dielectric films for zinc oxide thin-film transistor (TFTs). Fourteen performance parameters were measured and Analysis Of Variance (ANOVA) of the combined responses has been applied to identify how the Al2O3 dielectric fabrication process influences the electrical properties of the TFTs. Using this approach, the levels for the manufacturing factors to achieve optimal overall device performance have been identified and ranked...
March 20, 2019: ACS Combinatorial Science
Jason Hattrick-Simpers, Andriy Zakutayev, Sara C Barron, Zachary Tim Trautt, Nam Nguyen, Kamal Choudhary, Brian DeCost, Caleb Phillips, A Gilad Kusne, Feng Yi, Apurva Mehta, Ichiro Takeuchi, John D Perkins, Martin L Green
High-throughput experimental (HTE) techniques are an increasingly important way to accelerate the rate of materials research and development for many technological applications. However, there are very few publications on the reproducibility of the HTE results obtained across different laboratories for the same materials system, and on the associated sample and data exchange standards. Here, we report a comparative study of Zn-Sn-Ti-O thin films materials using high-throughput experimental methods at National Institute of Standards and Technology (NIST) and National Renewable Energy Laboratory (NREL)...
March 19, 2019: ACS Combinatorial Science
Wesley Cochrane, Marie Lynne Malone, Vuong Q Dang, Valerie J Cavett, Alexander L Satz, Brian M Paegel
Robotic high-throughput compound screening (HTS) and, increasingly, DNA-encoded library (DEL) screening are driving bioactive chemical matter discovery in the post-genome era. HTS enables activity-based investigation of highly complex targets using static compound libraries. Conversely, DEL grants efficient access to novel chemical diversity, although screening is limited to affinity-based selections. Here, we describe an integrated droplet-based microfluidic circuit that directly screens solid-phase DELs for activity...
March 18, 2019: ACS Combinatorial Science
Ye-Ji Kim, Hye-Jin Kwon, Si-Yeon Han, Young-Dae Gong
In this study, we synthesized 2-amino-5-carboxamide thiazole derivatives on solid phase. The synthesis of the library starts with the reductive amination of the 4-formyl-3-methoxy phenoxy resin in order to prevent isomer formation. The dehydrative cyclization of thiourea intermediate resin, which is the key step in the synthetic process, was successfully synthesized using α-bromoketone in the presence of the DMF so as to afford 2-amino-5-carboxylate thiazole resin. The resulting resin is coupled with various amines...
March 8, 2019: ACS Combinatorial Science
Masato Matsubara, Akitoshi Suzumura, Shin Tajima, Ryoji Asahi
To accelerate material discovery, we develop a screening method for oxide-ion conductors that comprises combinatorial synthesis using chemical-solution deposition, and high-throughput measurements using x-ray diffraction and conductivity. The present method allows us to form an arbitrary and uniform composition within an evaluation area at an arbitrary position in the library on a substrate. This screening method is applied to ABi2Zrx(Nb1-yTay)1-xO9 bismuth-layered compounds, which are known to have relatively high oxide-ion conductivities but are yet to be examined thoroughly...
March 7, 2019: ACS Combinatorial Science
Shih-I Liu, Jia-Yun Haung, Indrajeet J Barve, Sheng-Cih Huang, Chung-Ming Sun
An enantioselective synthesis of iso-, isothio-, and isoselenohydantoin and diketopiperazine-fused tetrahydroisoquinolines from l-Dopa was reported. The route consists of an Pictet-Spengler reaction of ( S)-2-amino-3-(3,4-dimethoxyphenyl)propanoates with various aldehydes to afford diastereomeric tetrahydroisoquinolines. Next step, the tetrahydroisoquinolines were further reacted with iso-, isothio-, or isoselenocyanates to construct hydantoin. Similarly, the diketopiperazine moiety was constructed by subjecting tetrahydroisoquinolines to a condensation reaction with chloroacetyl chloride followed by nucleophilic addition with various primary amines...
March 6, 2019: ACS Combinatorial Science
Matthias Wambach, Pawel Ziolkowski, Eckhard Müller, Alfred Ludwig
The thin-film system Ti-Ni-Si was investigated using combinatorial materials science methods. A thin-film composition spread library of the system was fabricated using combinatorial magnetron sputtering. The functional properties Seebeck coefficient, electrical resistivity and luminance were determined using high-throughput characterization techniques. A thin-film phase diagram was established by the assessment of high-throughput x-ray diffraction results. Correlations between composition, phase constitution and functional properties with focus on the binary composition space are discussed...
March 1, 2019: ACS Combinatorial Science
Zeynep Gulsoy, Kutay B Sezginel, Alper Uzun, Seda Keskin, Ramazan Yildirim
A database containing 2224 data points for CH4 storage or delivery in metal organic frameworks (MOFs) was analysed using machine learning tools to extract knowledge for generalization. The database was first reviewed to observe the basic trends and patterns. It was then analysed using decision trees and artificial neural networks (ANN) to extract hidden information and develop rules and heuristics for the future studies. Five-fold cross validations were used in each analysis to test the validity of the models with data not seen before...
March 1, 2019: ACS Combinatorial Science
Jun-Seob Lee, Cezarina Cela Mardare, Andrei Ionut Mardare, Achim Walter Hassel
The electrochemical behavior of a tungsten trioxide-nickel oxide (WO3 -NiO) thin film library was investigated using scanning droplet cell microscopy (SDCM) in 0.1 mol dm-3 sodium perchlorate (NaClO4 ) solution. The WO3 -Ni film library was deposited by thermal co-evaporation on an indium tin oxide (ITO)-coated glass substrate in an atomic Ni concentration range from 2.8 to 15.6 at.%. After an oxidation/crystallization heat treatment, the Ni was oxidized and the crystal structure of WO3 -NiO was transformed from monoclinic WO3 (3...
February 27, 2019: ACS Combinatorial Science
Xiao Zhang, Jing Zhao, Changhuai Ye, Tzu-Yu Lai, Chad R Snyder, Alamgir Karim, Kevin A Cavicchi, David S Simmons
Broad-band dielectric spectroscopy (BDS) provides a powerful method of characterizing relaxation dynamics in diverse materials. Here we describe and employ a novel instrument for high-throughput broad-band dielectric spectroscopy (HTBDS) that accelerates this capability, enabling simultaneous measurements of 48 samples. This capability is based around a coaxial switching system for rapid scanning between multiple samples on the same sample stage, coordinated with shared environmental control. We validate the instrument by measuring dielectric response in three polymers, distributed across 48 sample sites, and comparing results to measurements via a standard BDS instrument...
February 22, 2019: ACS Combinatorial Science
Matthias Wambach, Nam T Nguyen, Sven Hamann, Mitsuaki Nishio, Shinjiro Yagyu, Toyohiro Chikyow, Alfred Ludwig
High-throughput and combinatorial materials science methods were used to investigate the dependence of the work function in the Ni-Si system on the B content (0 -30 at.%). Alloying of NiSi is used to adapt its properties to suit the needs as a gate electrode material. Thin-film materials libraries were fabricated and investigated with respect to their structural and electrical properties. Further the work function values of selected samples in the region of interest were analyzed. The results show that the work function can be adjusted between 4...
February 21, 2019: ACS Combinatorial Science
Indrajeet J Barve, Wong-Jin Chang, Yen-Tzu Lin, Tushar Ulhas Thikekar, Chung-Ming Sun
Base-controlled regioselective synthesis of 2-imino thiazolines and 2-thioxoimidazolin-4-ones was achieved to use a one-pot reaction between chiral amino esters, isothiocyanates, and α-bromoketones/alkyl halides. This three-component coupling reaction in acetonitrile provides 2-imino thiazolines, whereas the formation of 2-thioxoimidazolin-4-ones was observed under basic conditions at ambient temperature. The corresponding products were obtained in good to excellent yield with broad substrate scope. Isolation of thiourea and thiohydantoin intermediates disclosed the course of the reaction mechanism...
February 18, 2019: ACS Combinatorial Science
Alexander W Golinski, Patrick V Holec, Katelynn M Mischler, Benjamin J Hackel
Evolving specific molecular recognition function of proteins requires strategic navigation of a complex mutational landscape. Protein scaffolds aid evolution via a conserved platform on which a modular paratope can be evolved to alter binding specificity. Although numerous protein scaffolds have been discovered, the underlying properties that permit binding evolution remain unknown. We present an algorithm to predict a protein scaffold's ability to evolve novel binding function based upon computationally calculated biophysical parameters...
February 18, 2019: ACS Combinatorial Science
Marianne E Maresh, Darci J Trader
The development of techniques to screen one-bead-one-compound (OBOC) libraries remains a critical step in identifying small molecules that bind target proteins. While great strides have been made, there remains a need to continue to develop OBOC screening techniques that not only reliably identify hit molecules but can also distinguish poor from excellent binders in a single screen. Similarly, relatively strong binding between a small molecule and protein target is required to be considered a hit from the initial pool of screened molecules...
January 24, 2019: ACS Combinatorial Science
Boris Colin, Olivier Lavastre, Stephane Fouquay, Guillaume Michaud, Frederic Simon, Jean-Michel Brusson
In this work, a high-throughput screening (HTS) method was used to discover new efficient catalysts to substitute organotin compounds (DBTDL) for the cross-linking of silyl-modified polymers (SMPs). We report here on the use of our HTS method to investigate a library of alkoxide/oxime systems with different metal/ligand (M/L) ratios. Among the 156 candidates tested, 40 interesting hits were detected. Then, the cross-linking times for the better hits were measured on the SMP. Some of these seem to be more efficient than DBTDL and exhibit a good stability during storage in cartridges...
January 24, 2019: ACS Combinatorial Science
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