ACS Combinatorial Science最新文献_第5页

Rapid Assembly and Screening of Multivalent Immune Cell-Redirecting Therapies for Leukemia 白血病多价免疫细胞重定向疗法的快速组装和筛选

IF 3.784 3区化学

ACS Combinatorial Science Pub Date : 2020-08-03 DOI: 10.1021/acscombsci.0c00081

Priscilla Do, Lacey A Perdue, Andrew Chyong, Rae Hunter, Jodi Dougan, Curtis J Henry, Christopher C Porter*, Erik C Dreaden*

{"title":"Rapid Assembly and Screening of Multivalent Immune Cell-Redirecting Therapies for Leukemia","authors":"Priscilla Do, Lacey A Perdue, Andrew Chyong, Rae Hunter, Jodi Dougan, Curtis J Henry, Christopher C Porter*, Erik C Dreaden*","doi":"10.1021/acscombsci.0c00081","DOIUrl":"https://doi.org/10.1021/acscombsci.0c00081","url":null,"abstract":"Therapies that bind with immune cells and redirect their cytotoxic activity toward diseased cells represent a promising and versatile approach to immunotherapy with applications in cancer, lupus, and other diseases; traditional methods for discovering these therapies, however, are often time-intensive and lack the throughput of related target-based discovery approaches. Inspired by the observation that the cytokine, IL-12, can enhance antileukemic activity of the clinically approved T cell redirecting therapy, blinatumomab, here we describe the structure and assembly of a chimeric immune cell-redirecting agent which redirects the lytic activity of primary human T cells toward leukemic B cells and simultaneously cotargets the delivery of T cell-stimulating IL-12. We further describe a novel method for the parallel assembly of compositionally diverse libraries of these bispecific T cell engaging cytokines (BiTEokines) and their high-throughput phenotypic screening, requiring just days for hit identification and the analysis of composition-function relationships. Using this approach, we identified CD19 × CD3 × IL12 compounds that exhibit ex vivo lytic activity comparable to current FDA-approved therapies for leukemia and correlated drug treatment with specific cell–cell contact, cytokine delivery, and leukemia cell lysis. Given the modular nature of these multivalent compounds and their rapid assembly/screening, we anticipate facile extension of this therapeutic approach to a wide range of immune cells, diseased cells, and soluble protein combinations in the future.","PeriodicalId":14,"journal":{"name":"ACS Combinatorial Science","volume":null,"pages":null},"PeriodicalIF":3.784,"publicationDate":"2020-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1021/acscombsci.0c00081","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"216210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 7

Comprehensive Prediction of Molecular Recognition in a Combinatorial Chemical Space Using Machine Learning 利用机器学习综合预测组合化学空间中的分子识别

IF 3.784 3区化学

ACS Combinatorial Science Pub Date : 2020-07-27 DOI: 10.1021/acscombsci.0c00003

Alexander T. Taguchi, James Boyd, Chris W. Diehnelt, Joseph B. Legutki, Zhan-Gong Zhao, Neal W. Woodbury*

{"title":"Comprehensive Prediction of Molecular Recognition in a Combinatorial Chemical Space Using Machine Learning","authors":"Alexander T. Taguchi, James Boyd, Chris W. Diehnelt, Joseph B. Legutki, Zhan-Gong Zhao, Neal W. Woodbury*","doi":"10.1021/acscombsci.0c00003","DOIUrl":"https://doi.org/10.1021/acscombsci.0c00003","url":null,"abstract":"In combinatorial chemical approaches, optimizing the composition and arrangement of building blocks toward a particular function has been done using a number of methods, including high throughput molecular screening, molecular evolution, and computational prescreening. Here, a different approach is considered that uses sparse measurements of library molecules as the input to a machine learning algorithm which generates a comprehensive, quantitative relationship between covalent molecular structure and function that can then be used to predict the function of any molecule in the possible combinatorial space. To test the feasibility of the approach, a defined combinatorial chemical space consisting of ～1012 possible linear combinations of 16 different amino acids was used. The binding of a very sparse, but nearly random, sampling of this amino acid sequence space to 9 different protein targets is measured and used to generate a general relationship between peptide sequence and binding for each target. Surprisingly, measuring as little as a few hundred to a few thousand of the ～1012 possible molecules provides sufficient training to be highly predictive of the binding of the remaining molecules in the combinatorial space. Furthermore, measuring only amino acid sequences that bind weakly to a target allows the accurate prediction of which sequences will bind 10–100 times more strongly. Thus, the molecular recognition information contained in a tiny fraction of molecules in this combinatorial space is sufficient to characterize any set of molecules randomly selected from the entire space, a fact that potentially has significant implications for the design of new chemical function using combinatorial chemical libraries.","PeriodicalId":14,"journal":{"name":"ACS Combinatorial Science","volume":null,"pages":null},"PeriodicalIF":3.784,"publicationDate":"2020-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1021/acscombsci.0c00003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"709286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 7

Synthesis of Bioactive Complex Small Molecule–Ciprofloxacin Conjugates and Evaluation of Their Antibacterial Activity 小分子环丙沙星生物活性配合物的合成及其抗菌活性评价

IF 3.784 3区化学

ACS Combinatorial Science Pub Date : 2020-07-21 DOI: 10.1021/acscombsci.0c00060

Rahul Upadhyay, Rahul Kumar, Manoj Jangra, Rohit Rana, Onkar S. Nayal, Hemraj Nandanwar, Sushil K. Maurya*

{"title":"Synthesis of Bioactive Complex Small Molecule–Ciprofloxacin Conjugates and Evaluation of Their Antibacterial Activity","authors":"Rahul Upadhyay, Rahul Kumar, Manoj Jangra, Rohit Rana, Onkar S. Nayal, Hemraj Nandanwar, Sushil K. Maurya*","doi":"10.1021/acscombsci.0c00060","DOIUrl":"https://doi.org/10.1021/acscombsci.0c00060","url":null,"abstract":"Conjugates between pharmaceuticals and small molecules enable access to a vast chemical space required for the discovery of new lead molecules with modified therapeutic potential. However, the dearth of specific chemical reactions that are capable of functionalizing drugs and bioactive natural products presents a formidable challenge for preparing their conjugates. Here, we report a support-free CuI-nanoparticle-catalyzed strategy for conjugating electron-deficient and electron-rich terminal alkynes with a ciprofloxacin methyl ester. Our conjugation technique exploits the late-stage functionalization of bioactive natural products such as tocopherol, vasicinone, amino acids, and pharmaceuticals such as aspirin and paracetamol to provide conjugates in excellent yields under mild and green conditions. This protocol also enabled the synthesis of (hetero)arene-ciprofloxacin 1,4-disubstituted 1,2,3-triazoles in good yields and high regioselectivities. These synthesized ciprofloxacin conjugates were evaluated in vitro for their antibacterial activity against a panel of relevant bacteria. A significant number of conjugates showed comparable activity against Gram-positive and Gram-negative bacteria. Moreover, some conjugates exhibited less toxicity than ciprofloxacin against two mammalian cell lines, suggesting the utility for the future investigation of these compounds for in vivo efficacy and pharmacokinetic studies.","PeriodicalId":14,"journal":{"name":"ACS Combinatorial Science","volume":null,"pages":null},"PeriodicalIF":3.784,"publicationDate":"2020-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1021/acscombsci.0c00060","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"691865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 5

Valence Band Modification of a (GaxIn1–x)2O3 Solid Solution System Fabricated by Combinatorial Synthesis 组合合成(GaxIn1-x)2O3固溶体体系的价带修饰

IF 3.784 3区化学

ACS Combinatorial Science Pub Date : 2020-07-13 DOI: 10.1021/acscombsci.0c00033

Takahiro Nagata*, Takeshi Hoga, Akihiro Yamashita, Toru Asahi, Shinjiro Yagyu, Toyohiro Chikyow

{"title":"Valence Band Modification of a (GaxIn1–x)2O3 Solid Solution System Fabricated by Combinatorial Synthesis","authors":"Takahiro Nagata*, Takeshi Hoga, Akihiro Yamashita, Toru Asahi, Shinjiro Yagyu, Toyohiro Chikyow","doi":"10.1021/acscombsci.0c00033","DOIUrl":"https://doi.org/10.1021/acscombsci.0c00033","url":null,"abstract":"The correlation between the crystal structure and valence band structure of a (GaxIn1–x)2O3 solid solution system was investigated by using combinatorial synthesis. At a low Ga content of (GaxIn1–x)2O3 with a single-phase cubic In2O3 crystal structure, a surface electron accumulation layer (SEAL), which is an important electrical phenomenon in In2O3, was confirmed. When the Ga content increased to approximately x = 0.4, mixed crystal structures of Ga2O3 and In2O3 were produced. Above x = 0.5, the dominant valence band structure was attributed to Ga2O3, the SEAL disappeared, and the sheet resistance increased greatly by 5 orders of magnitude or more. The in-gap state and valence band structure of the (GaxIn1–x)2O3 solid solution system were strongly affected by Ga2O3; however, the valence band maximum position shifted to a higher binding energy.","PeriodicalId":14,"journal":{"name":"ACS Combinatorial Science","volume":null,"pages":null},"PeriodicalIF":3.784,"publicationDate":"2020-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1021/acscombsci.0c00033","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"665271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 7

Facile Synthesis of Novel Hexahydroimidazo[1,2-a]pyridine Derivatives by One-Pot, Multicomponent Reaction under Ambient Conditions 环境条件下一锅多组分反应简便合成新型六氢咪唑[1,2-a]吡啶衍生物

IF 3.784 3区化学

ACS Combinatorial Science Pub Date : 2020-07-07 DOI: 10.1021/acscombsci.0c00105

Hongbo Tan*, Yinfeng Wang

引用次数: 11

One Reacts as Two: Applications of N-Isocyaniminotriphenylphosphorane in Diversity-Oriented Synthesis 一反应为二:n -异ocyaniminotriphenylphospane在多样性合成中的应用

IF 3.784 3区化学

ACS Combinatorial Science Pub Date : 2020-07-06 DOI: 10.1021/acscombsci.0c00111

Gerardo M. Ojeda-Carralero, Leonardo G. Ceballos, Julieta Coro*, Daniel G. Rivera*

{"title":"One Reacts as Two: Applications of N-Isocyaniminotriphenylphosphorane in Diversity-Oriented Synthesis","authors":"Gerardo M. Ojeda-Carralero, Leonardo G. Ceballos, Julieta Coro*, Daniel G. Rivera*","doi":"10.1021/acscombsci.0c00111","DOIUrl":"https://doi.org/10.1021/acscombsci.0c00111","url":null,"abstract":"N-Isocyaniminotriphenylphosphorane (NIITP) is a functionalized isonitrile that has been extensively applied in a variety of organic reactions during the last two decades. This Review summarizes the most important applications in organic synthesis of this versatile reactant, with the focus posed on mechanistic and methodological aspects allowing the generation of molecular diversity. NIITP combines the reactivity of isonitriles with that of phosphoranes to enable chemical transformations employed in the construction of compound libraries. Here, we cover from the initial applications of NIITP in the Nef isocyanide reaction to further derivations that render a variety of heterocyclic scaffolds. The presence of the isonitrile moiety in this singular compound makes possible the double addition of nucleophiles and electrophiles, which followed by inter(intra)molecular aza-Wittig type transformations enable several multicomponent and tandem processes. In particular, we stress the impact of NIITP in oxadiazole chemistry, from the early two-component transformations to recent examples of multicomponent reactions that take place in the presence of suitable electrophiles. In addition, we briefly describe the role of NIITP chemistry in generating skeletal and conformational diversity in cyclic peptides. The reaction of NIITP with alkynes is thoroughly revised, with particular emphasis on silver-catalyzed processes that have been developed in the last years. Biomedicinal applications of some reaction products are also mentioned along with a perspective of future applications of this reactant.","PeriodicalId":14,"journal":{"name":"ACS Combinatorial Science","volume":null,"pages":null},"PeriodicalIF":3.784,"publicationDate":"2020-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1021/acscombsci.0c00111","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"733686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 10

Efficient Arylation of 2,7-Naphthyridin-1(2H)-one with Diaryliodonium Salts and Discovery of a New Selective MET/AXL Kinase Inhibitor 2,7-萘啶-1(2H)- 1与二芳基碘鎓盐的高效芳基化及一种新的选择性MET/AXL激酶抑制剂的发现

IF 3.784 3区化学

ACS Combinatorial Science Pub Date : 2020-06-26 DOI: 10.1021/acscombsci.0c00074

Ming-Shu Wang, Hong-Chuang Xu, Yi Gong, Ren-Yu Qu, Lin-Sheng Zhuo*, Wei Huang*

{"title":"Efficient Arylation of 2,7-Naphthyridin-1(2H)-one with Diaryliodonium Salts and Discovery of a New Selective MET/AXL Kinase Inhibitor","authors":"Ming-Shu Wang, Hong-Chuang Xu, Yi Gong, Ren-Yu Qu, Lin-Sheng Zhuo*, Wei Huang*","doi":"10.1021/acscombsci.0c00074","DOIUrl":"https://doi.org/10.1021/acscombsci.0c00074","url":null,"abstract":"New 8-chloro-2-phenyl-2,7-naphthyridin-1(2H)-one building blocks bearing diverse substitutes on the 2-phenyl group were synthesized via an efficient diaryliodonium salt-based N-arylation strategy with the advantage of mild conditions, short reaction times, and high yields. A small combinatorial library of 8-amino substituted 2-phenyl-2,7-naphthyridin-1(2H)-one was further conveniently constructed based on the above chlorinated naphthyridinones and substituted aniline. Preliminary biochemical screening resulted in the discovery of the new 2,7-naphthyridone-based MET/AXL kinase inhibitors. More importantly, 17c (IC50,MET of 13.8 nM) or 17e (IC50,AXl of 17.2 nM) and 17i (IC50,AXl of 31.8 nM) can efficient selectively inhibit MET or AXL kinase, respectively, while commercial cabozantinib showed no selectivity. The further exploration of the 8-substituted 2-phenyl-2,7-naphthyridin-1(2H)-one combinatorial library would significantly accelerate the discovery of more potent and selective inhibitors against diverse kinases.","PeriodicalId":14,"journal":{"name":"ACS Combinatorial Science","volume":null,"pages":null},"PeriodicalIF":3.784,"publicationDate":"2020-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1021/acscombsci.0c00074","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"828684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 8

Cyclic Imines in Ugi and Ugi-Type Reactions Ugi和Ugi型反应中的环亚胺

IF 3.784 3区化学

ACS Combinatorial Science Pub Date : 2020-06-23 DOI: 10.1021/acscombsci.0c00046

Mohammad Taghi Nazeri, Hassan Farhid, Reza Mohammadian, Ahmad Shaabani*

{"title":"Cyclic Imines in Ugi and Ugi-Type Reactions","authors":"Mohammad Taghi Nazeri, Hassan Farhid, Reza Mohammadian, Ahmad Shaabani*","doi":"10.1021/acscombsci.0c00046","DOIUrl":"https://doi.org/10.1021/acscombsci.0c00046","url":null,"abstract":"Ugi four-component reactions (U-4CRs) are widely recognized as being highly efficient for the synthesis of pseudopeptides. However, the products of these reactions are not so interesting as drug candidates because they are not conformationally restricted enough for a potent interaction with biological targets. One possible way to overcome this problem is to replace amine and oxo components in the U-4CRs with cyclic imines in so-called Joullié?Ugi three-component reactions (JU-3CRs). This approach provides a robust single-step route to peptide moieties connected to N-heterocyclic motifs that are found as core skeletons in many natural products and pharmaceutical compounds. JU-3CRs also provide much better diastereoselectivity than their four-component analogues. We survey here the redesign of many synthetic routes for the efficient preparation of a wide variety of three-, five-, six-, and seven-membered heterocyclic compounds connected to the peptide backbone. Additionally, in the Ugi reactions based on the cyclic imines, α-acidic isocyanides, or azides can be replaced with normal isocyanides or acids, respectively, leading to the synthesis of N-heterocycles attached to oxazoles or tetrazoles, which are of great pharmaceutical significance. This Review includes all research articles related to Ugi reactions based on the cyclic imines to the year 2020 and will be useful to chemists in designing novel synthetic routes for the synthesis of individual and combinatorial libraries of natural products and drug-like compounds.","PeriodicalId":14,"journal":{"name":"ACS Combinatorial Science","volume":null,"pages":null},"PeriodicalIF":3.784,"publicationDate":"2020-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1021/acscombsci.0c00046","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"820153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 31

Combinatorial Resurfacing of Dengue Envelope Protein Domain III Antigens Selectively Ablates Epitopes Associated with Serotype-Specific or Infection-Enhancing Antibody Responses 登革包膜蛋白结构域III抗原的组合表面修饰选择性地去除与血清型特异性或感染增强抗体反应相关的表位

IF 3.784 3区化学

ACS Combinatorial Science Pub Date : 2020-06-23 DOI: 10.1021/acscombsci.0c00073

Jennifer L. Remmel, Kathryn S. Beauchemin, Akaash K. Mishra, Julia C. Frei, Jonathan R. Lai, Chris Bailey-Kellogg, Margaret E. Ackerman*

{"title":"Combinatorial Resurfacing of Dengue Envelope Protein Domain III Antigens Selectively Ablates Epitopes Associated with Serotype-Specific or Infection-Enhancing Antibody Responses","authors":"Jennifer L. Remmel, Kathryn S. Beauchemin, Akaash K. Mishra, Julia C. Frei, Jonathan R. Lai, Chris Bailey-Kellogg, Margaret E. Ackerman*","doi":"10.1021/acscombsci.0c00073","DOIUrl":"https://doi.org/10.1021/acscombsci.0c00073","url":null,"abstract":"Mutagenesis of surface-exposed residues, or “resurfacing”, is a protein engineering strategy that can be utilized to disrupt antibody recognition or modulate the capacity of a protein to elicit antibody responses. We apply resurfacing to engineer Dengue virus envelope protein domain III (DENV DIII) antigens with the goal of focusing humoral recognition on epitopes of interest by selective ablation of irrelevant and undesired epitopes. Cross-reactive but non-neutralizing antibodies have the potential to enhance Dengue virus (DENV) infection by a process called antibody-dependent enhancement, thought to be associated with severe secondary heterotypic infection. Thus, a focus on epitopes associated with broadly neutralizing antibodies is important both for understanding human antibody responses against DENV and for the development of a successful DENV vaccine. To engineer DENV DIII antigens focusing on the AG strand epitope associated with broadly neutralizing antibody responses, we generated yeast surface display libraries of DENV2 DIII where the AB loop (associated with cross-reactive but non-neutralizing antibody responses) and FG loop (associated with serotype-specific antibody responses) were mutagenized to allow for all possible amino acid substitutions. Loop variants that maintained the AG strand epitope and simultaneously disrupted the AB and FG loop epitopes exhibited high and diverse mutational loads that were amenable to loop exchange and transplantation into a DENV4 DIII background. Thus, several loop variants fulfill this antigenicity criteria regardless of serotype context. The resulting resurfaced DIII antigens may be utilized as AG strand epitope-focusing probes or immunogen candidates.","PeriodicalId":14,"journal":{"name":"ACS Combinatorial Science","volume":null,"pages":null},"PeriodicalIF":3.784,"publicationDate":"2020-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1021/acscombsci.0c00073","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"820656","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Fast-Track to Research Data Management in Experimental Material Science–Setting the Ground for Research Group Level Materials Digitalization 实验材料科学研究数据管理的快速通道——为研究组级材料数字化奠定基础

IF 3.784 3区化学

ACS Combinatorial Science Pub Date : 2020-06-19 DOI: 10.1021/acscombsci.0c00057

Lars Banko, Alfred Ludwig*

{"title":"Fast-Track to Research Data Management in Experimental Material Science–Setting the Ground for Research Group Level Materials Digitalization","authors":"Lars Banko, Alfred Ludwig*","doi":"10.1021/acscombsci.0c00057","DOIUrl":"https://doi.org/10.1021/acscombsci.0c00057","url":null,"abstract":"Research data management is a major necessity for the digital transformation in material science. Material science is multifaceted and experimental data, especially, is highly diverse. We demonstrate an adjustable approach to a group level data management based on a customizable document management software. Our solution is to continuously transform data management workflows from generalized to specialized data management. We start up fast with a relatively unregulated base setting and adapt continuously over the period of use to transform more and more data procedures into specialized data management workflows. By continuous adaptation and integration of analysis workflows and metadata schemes, the amount and the quality of the data improves. As an example of this process, in a period of 36 months, data on over 1800 samples, mainly materials libraries with hundreds of individual samples, were collected. The research data management system now contains over 1700 deposition processes and more than 4000 characterization documents. From initially mainly user-defined data input, an increased number of specialized data processing workflows was developed allowing the collection of more specialized, quality-assured data sets.","PeriodicalId":14,"journal":{"name":"ACS Combinatorial Science","volume":null,"pages":null},"PeriodicalIF":3.784,"publicationDate":"2020-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1021/acscombsci.0c00057","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"808120","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 7