Chemistry methods : new approaches to solving problems in chemistry最新文献_第4页

FSscore: A Personalized Machine Learning-Based Synthetic Feasibility Score FSscore：基于机器学习的个性化合成可行性评分

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-10-18 DOI: 10.1002/cmtd.202400024

Rebecca M. Neeser, Prof. Bruno Correia, Prof. Philippe Schwaller

{"title":"FSscore: A Personalized Machine Learning-Based Synthetic Feasibility Score","authors":"Rebecca M. Neeser, Prof. Bruno Correia, Prof. Philippe Schwaller","doi":"10.1002/cmtd.202400024","DOIUrl":"https://doi.org/10.1002/cmtd.202400024","url":null,"abstract":"Determining whether a molecule can be synthesized is crucial in chemistry and drug discovery, as it guides experimental prioritization and molecule ranking in de novo design tasks. Existing scoring approaches to assess synthetic feasibility struggle to extrapolate to new chemical spaces or fail to discriminate based on subtle differences such as chirality. This work addresses these limitations by introducing the Focused Synthesizability score (FSscore), which uses machine learning to rank structures based on their relative ease of synthesis. First, a baseline trained on an extensive set of reactant-product pairs is established, which is then refined with expert human feedback tailored to specific chemical spaces. This targeted fine-tuning improves performance on these chemical scopes, enabling more accurate differentiation between molecules that are hard and easy to synthesize. The FSscore showcases how a human-in-the-loop framework can be utilized to optimize the assessment of synthetic feasibility for various chemical applications.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 11","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400024","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666060","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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High-Pressure Cell for In Situ Grazing Incidence XAS Characterization of Model Catalysts on Planar Supports 用于平面载体上模型催化剂原位放牧入射 XAS 表征的高压样品室

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-10-18 DOI: 10.1002/cmtd.202400014

Sumant Phadke, João Coroa, Imran Abbas, Dr. Jinlong Yin, Dr. Didier Grandjean, Prof. Dr. Ewald Janssens, Dr. Olga V. Safonova

{"title":"High-Pressure Cell for In Situ Grazing Incidence XAS Characterization of Model Catalysts on Planar Supports","authors":"Sumant Phadke, João Coroa, Imran Abbas, Dr. Jinlong Yin, Dr. Didier Grandjean, Prof. Dr. Ewald Janssens, Dr. Olga V. Safonova","doi":"10.1002/cmtd.202400014","DOIUrl":"https://doi.org/10.1002/cmtd.202400014","url":null,"abstract":"The growing interest in physically deposited model catalysts for uncovering complex structure-activity relationships is spurred by the possibility of depositing nanoparticles of precise atomic structure and composition using cluster-beam sources. However, the limitations accompanying these synthesis techniques, such as low deposition rates and flat sample geometry, present a challenge for in situ structural characterization using bulk-sensitive methods, such as X-ray absorption spectroscopy (XAS), especially at elevated pressures (1–100 bar). To overcome this challenge, we constructed an in situ XAS cell operating in a grazing incidence (GI) geometry. The GIXAS cell was used to investigate the structure of cluster-beam-generated Pd and Au0.3Ag0.7 nanoparticles under CO2-to-methanol hydrogenation conditions (230 °C, 20 bar, CO2:H2=1 : 3). These nanoparticles, with metal loading of 0.96–10 μg cm−2, demonstrated stability and resistance to sintering upon activation in H2 at 120 °C and catalytic conditions, revealed by in situ XAS. The promising results from our work will help bridge the gap in the investigation of model catalytic materials produced by gas-phase cluster deposition at industrially relevant pressures and temperatures, which is vital for a mechanistic understanding of catalytic processes.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 11","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400014","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Cover Feature: (Chem. Methods 10/2024) 封面专题：（化学方法 10/2024）

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-10-07 DOI: 10.1002/cmtd.202481001

引用次数: 0

Cover Picture: (Chem. Methods 9/2024) 封面图片：（化学方法 9/2024）

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-09-12 DOI: 10.1002/cmtd.202480901

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Rescaling NMR for a Larger Deployment in Drug Discovery: Hyperpolarization and Benchtop NMR as Potential Game-Changers 调整 NMR 的规模，以便在药物发现中进行更广泛的部署：超极化和台式 NMR 可能改变游戏规则

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-09-05 DOI: 10.1002/cmtd.202400009

Matthias Bütikofer, Gabriela R. Stadler, Dr. Felix Torres

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Insights into CO2 Diffusion on Zeolite 13X via Frequency Response Technique 通过频率响应技术了解沸石 13X 上的二氧化碳扩散情况

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-08-15 DOI: 10.1002/cmtd.202400006

Rebecca Grün, Atheer Saad Hashim, Dr.-Ing. Constantino Grau Turuelo, Prof. Dr. Cornelia Breitkopf

引用次数: 0

Cover Picture: (Chem. Methods 7-8/2024) 封面图片：（化学方法 7-8/2024）

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-08-11 DOI: 10.1002/cmtd.202480701

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Ultraselective, Ultrahigh Resolution 1D TOCSY 超选择性、超高分辨率 1D TOCSY

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-08-07 DOI: 10.1002/cmtd.202400013

Dr. James R. D. Montgomery, Emma L. Gates, Dr. Marshall J. Smith, Dr. Daniel A. Taylor, Dr. Jonathan P. Bradley, Dr. Daniel B. G. Berry, Dr. Peter Kiraly, Prof. Mathias Nilsson, Prof. Gareth A. Morris, Dr. Ralph W. Adams, Dr. Laura Castañar

{"title":"Ultraselective, Ultrahigh Resolution 1D TOCSY","authors":"Dr. James R. D. Montgomery, Emma L. Gates, Dr. Marshall J. Smith, Dr. Daniel A. Taylor, Dr. Jonathan P. Bradley, Dr. Daniel B. G. Berry, Dr. Peter Kiraly, Prof. Mathias Nilsson, Prof. Gareth A. Morris, Dr. Ralph W. Adams, Dr. Laura Castañar","doi":"10.1002/cmtd.202400013","DOIUrl":"https://doi.org/10.1002/cmtd.202400013","url":null,"abstract":"Solution state 1H NMR spectroscopy provides valuable insights into molecular structure and conformation. However, when the spectrum exhibits severe signal overlap, it hampers the extraction of key structural information. Here, an ultraselective, ultrahigh resolution TOCSY method is introduced that greatly reduces spectral complexity, allowing the extraction of previously inaccessible spectral information. It combines the recently developed GEMSTONE excitation with homonuclear decoupling to provide highly simplified through-bond correlation 1D 1H NMR spectra, showing all signals within the selected spin system as singlets. The new method can greatly facilitate the analysis of mixtures, as shown here for a mixture of Cinchona alkaloids (popular catalysts in asymmetric synthesis) and a mixture of glucocorticoids (used for treating conditions such as asthma).","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 9","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400013","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142233117","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Conjugation Methods in Synthetic Glycoconjugate Vaccines 合成糖结合疫苗中的结合方法

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-07-26 DOI: 10.1002/cmtd.202300054

Zirong Huang, Prof. Sheng Chen, Prof. Xuechen Li, Dr. Han Liu

引用次数: 0

Orbi-SIMS Mediated Metabolomics Analysis of Pathogenic Tissue up to Cellular Resolution Orbi-SIMS 介导的致病组织代谢组学分析达到细胞分辨率

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-07-12 DOI: 10.1002/cmtd.202400008

Christine Kern, Astrid Scherer, Laura Gambs, Dr. Mariia Yuneva, Prof. Dr. Henning Walczak, Dr. Gianmaria Liccardi, Julia Saggau, Dr. Peter Kreuzaler, Prof. Dr. Marcus Rohnke

{"title":"Orbi-SIMS Mediated Metabolomics Analysis of Pathogenic Tissue up to Cellular Resolution","authors":"Christine Kern, Astrid Scherer, Laura Gambs, Dr. Mariia Yuneva, Prof. Dr. Henning Walczak, Dr. Gianmaria Liccardi, Julia Saggau, Dr. Peter Kreuzaler, Prof. Dr. Marcus Rohnke","doi":"10.1002/cmtd.202400008","DOIUrl":"10.1002/cmtd.202400008","url":null,"abstract":"Tumors have a complex metabolism that differs from most metabolic processes in healthy tissues. It is highly dynamic and driven by the tumor cells themselves, as well as by the non-transformed stromal infiltrates and immune components. Each of these cell populations has a distinct metabolism that depends on both their cellular state and the availability of nutrients. Consequently, to fully understand the individual metabolic states of all tumor-forming cells, correlative mass spectrometric imaging (MSI) up to cellular resolution with minimal metabolite shift needs to be achieved. By using a secondary ion mass spectrometer (SIMS) equipped with an Orbitrap mass analyzer, we present a workflow to image primary murine tumor tissues up to cellular resolution and correlate these ion images with post acquisition immunofluorescence or histological staining. In a murine breast cancer model, we could identify metabolic profiles that clearly distinguish tumor tissue from stromal cells and immune infiltrates. We demonstrate the robustness of the classification by applying the same profiles to an independent murine model of lung cancer, which is accurately segmented by histological traits. Our pipeline allows metabolic segmentation with simultaneous cell identification, which in the future will enable the design of subpopulation-targeted metabolic interventions for therapeutic purposes.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 7-8","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400008","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141655622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0