IF 1.1 4区化学

Chimia Pub Date : 2024-08-21 DOI: 10.2533/chimia.2024.525

Michael A Stravs

{"title":"A Decade of Computational Mass Spectrometry from Reference Spectra to Deep Learning.","authors":"Michael A Stravs","doi":"10.2533/chimia.2024.525","DOIUrl":"https://doi.org/10.2533/chimia.2024.525","url":null,"abstract":"Computational methods are playing an increasingly important role as a complement to conventional data evaluation methods in analytical chemistry, and particularly mass spectrometry. Computational mass spectrometry (CompMS) is the application of computational methods on mass spectrometry data. Herein, advances in CompMS for small molecule chemistry are discussed in the areas of spectral libraries, spectrum prediction, and tentative structure identification (annotation): Automatic spectrum curation is facilitating the expansion of openly available spectral libraries, a crucial resource both for compound annotation directly and as a resource for machine learning algorithms. Spectrum prediction and molecular fingerprint prediction have emerged as two key approaches to compound annotation. For both, multiple methods based on classical machine learning and deep learning have been developed. Driven by advances in deep learning-based generative chemistry, de novo structure generation from fragment spectra is emerging as a new field of research. This review highlights key publications in these fields, including our approaches RMassBank (automatic spectrum curation) and MSNovelist (de novo structure generation).","PeriodicalId":9957,"journal":{"name":"Chimia","volume":"78 7-8","pages":"525-530"},"PeriodicalIF":1.1,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142104817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 0

Enhancing Drug Discovery and Development through the Integration of Medicinal Chemistry, Chemical Biology, and Academia-Industry Partnerships: Insights from Roche's Endocannabinoid System Projects. 通过整合药物化学、化学生物学和学术界与产业界的合作伙伴关系来加强药物发现和开发：罗氏公司内源性大麻素系统项目的启示。

IF 1.1 4区化学

Chimia Pub Date : 2024-08-21 DOI: 10.2533/chimia.2024.499

Johannes Aebi, Kenneth Atz, Simon M Ametamey, Jörg Benz, Julie Blaising, Stefania Butini, Giuseppe Campiani, Erick M Carreira, Ludovic Collin, Eva De Lago, Thais Gazzi, Jürg Gertsch, Luca Gobbi, Wolfgang Guba, Javier Fernández-Ruiz, Jürgen Fingerle, Ahmed Haider, Yingfang He, Laura H Heitman, Michael Honer, Daniel Hunziker, Bernd Kuhn, Mauro Maccarrone, Hans Peter Märki, Rainer E Martin, Peter Mohr, Linjing Mu, Marc Nazaré, David F Nippa, Sergio Oddi, Fionn O'Hara, Pal Pacher, Julian Romero, Stephan Röver, Arne C Rufer, Roger Schibli, Gisbert Schneider, Antonia F Stepan, David A Sykes, Christoph Ullmer, Mario Van der Stelt, Dmitry B Veprintsev, Matthias B Wittwer, Uwe Grether

{"title":"Enhancing Drug Discovery and Development through the Integration of Medicinal Chemistry, Chemical Biology, and Academia-Industry Partnerships: Insights from Roche's Endocannabinoid System Projects.","authors":"Johannes Aebi, Kenneth Atz, Simon M Ametamey, Jörg Benz, Julie Blaising, Stefania Butini, Giuseppe Campiani, Erick M Carreira, Ludovic Collin, Eva De Lago, Thais Gazzi, Jürg Gertsch, Luca Gobbi, Wolfgang Guba, Javier Fernández-Ruiz, Jürgen Fingerle, Ahmed Haider, Yingfang He, Laura H Heitman, Michael Honer, Daniel Hunziker, Bernd Kuhn, Mauro Maccarrone, Hans Peter Märki, Rainer E Martin, Peter Mohr, Linjing Mu, Marc Nazaré, David F Nippa, Sergio Oddi, Fionn O'Hara, Pal Pacher, Julian Romero, Stephan Röver, Arne C Rufer, Roger Schibli, Gisbert Schneider, Antonia F Stepan, David A Sykes, Christoph Ullmer, Mario Van der Stelt, Dmitry B Veprintsev, Matthias B Wittwer, Uwe Grether","doi":"10.2533/chimia.2024.499","DOIUrl":"10.2533/chimia.2024.499","url":null,"abstract":"The endocannabinoid system (ECS) is a critical regulatory network composed of endogenous cannabinoids (eCBs), their synthesizing and degrading enzymes, and associated receptors. It is integral to maintaining homeostasis and orchestrating key functions within the central nervous and immune systems. Given its therapeutic significance, we have launched a series of drug discovery endeavors aimed at ECS targets, including peroxisome proliferator-activated receptors (PPARs), cannabinoid receptors types 1 (CB1R) and 2 (CB2R), and monoacylglycerol lipase (MAGL), addressing a wide array of medical needs. The pursuit of new therapeutic agents has been enhanced by the creation of specialized labeled chemical probes, which aid in target localization, mechanistic studies, assay development, and the establishment of biomarkers for target engagement. By fusing medicinal chemistry with chemical biology in a comprehensive, translational end-to-end drug discovery strategy, we have expedited the development of novel therapeutics. Additionally, this strategy promises to foster highly productive partnerships between industry and academia, as will be illustrated through various examples.","PeriodicalId":9957,"journal":{"name":"Chimia","volume":"78 7-8","pages":"499-512"},"PeriodicalIF":1.1,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142104822","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 0

Editorial. 社论

IF 1.1 4区化学

Chimia Pub Date : 2024-08-21

Christian G Bochet

引用次数: 0

Building Solid-State Batteries: Insights from Swiss Research Labs. 制造固态电池：瑞士研究实验室的见解。

IF 1.1 4区化学

Chimia Pub Date : 2024-06-26 DOI: 10.2533/chimia.2024.403

Kostiantyn V Kravchyk, Corsin Battaglia, Valerie Siller, Barthélémy Lelotte, Mario El Kazzi, Jedrzej Morzy, Moritz Futscher, Yaroslav Romanyuk, Michael Stalder, Axel Fuerst, Maksym Kovalenko

引用次数: 0

Understanding The Benefits and Risks of Sustainable Nanomaterials in a Research Environment. 在研究环境中了解可持续纳米材料的益处和风险。

IF 1.1 4区化学

Chimia Pub Date : 2024-06-26 DOI: 10.2533/chimia.2024.397

Sandeep Keshavan, Alke Petri-Fink, Barbara Rothen-Rutishauser

{"title":"Understanding The Benefits and Risks of Sustainable Nanomaterials in a Research Environment.","authors":"Sandeep Keshavan, Alke Petri-Fink, Barbara Rothen-Rutishauser","doi":"10.2533/chimia.2024.397","DOIUrl":"https://doi.org/10.2533/chimia.2024.397","url":null,"abstract":"Nanomaterials hold immense potential for numerous applications in energy, health care, and environmental sectors, playing an important role in our daily lives. Their utilization spans from improving energy efficiency to enhancing medical diagnostics, and mitigating environmental pollution, thus presenting a multifaceted approach towards achieving sustainability goals. To ensure the sustainable and safe utilization of nanomaterials, a thorough evaluation of potential hazards and risks is essential throughout their lifecycle-from resource extraction and production to use and disposal. In this review, we focus on understanding and addressing potential environmental and health risks associated with nanomaterial utilization. We advocate for a balanced approach with early hazard identification, safe-by-design principles, and life cycle assessments, while emphasizing safe handling and disposal practices, collaboration, and continuous improvement. Our goal is to ensure responsible nanotechnology development, fostering innovation alongside environmental and community well-being, through a holistic approach integrating science, ethics, and proactive risk assessment.","PeriodicalId":9957,"journal":{"name":"Chimia","volume":"78 6","pages":"397-402"},"PeriodicalIF":1.1,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141466550","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 0

EquipSent - Enabling Sustainable Education, Everywhere. EquipSent - 让可持续教育无处不在。

IF 1.1 4区化学

Chimia Pub Date : 2024-06-26 DOI: 10.2533/chimia.2024.427

Elise Komarczuk, Laura Galazzo, Sergei Kuzin, Jörg Fischer, Markus Teucher

引用次数: 0

Women in Natural Sciences (WiNS) at ETH Zurich Celebrates its 10th Anniversary - A Retrospective and Outlook. 苏黎世联邦理工学院自然科学妇女组织 (WiNS) 庆祝成立十周年--回顾与展望。

IF 1.1 4区化学

Chimia Pub Date : 2024-06-26 DOI: 10.2533/chimia.2024.431

Valentina Gasser, Amrita Singh-Morgan, Magdalena Lederbauer, Mercede Azizbaig Mohajer, Elise Komarczuk

引用次数: 0

Sustainable Development Goals in Chemistry in Switzerland. 瑞士化学中的可持续发展目标。

IF 1.1 4区化学

Chimia Pub Date : 2024-06-26 DOI: 10.2533/chimia.2024.369

Jovana V Milić

引用次数: 0

Carbon Dioxide Capture: Current Status and Future Prospects. 二氧化碳捕获：现状与前景》。

IF 1.1 4区化学

Chimia Pub Date : 2024-06-26 DOI: 10.2533/chimia.2024.415

Timur Ashirov, Ali Coskun

{"title":"Carbon Dioxide Capture: Current Status and Future Prospects.","authors":"Timur Ashirov, Ali Coskun","doi":"10.2533/chimia.2024.415","DOIUrl":"https://doi.org/10.2533/chimia.2024.415","url":null,"abstract":"The surge in greenhouse gas emissions, predominantly in the form of carbon dioxide (CO2) spurred by the Industrial Revolution, has surpassed the critical threshold of 400 ppm, fueling global warming, ocean acidification, and climate change. To mitigate the adverse effects of these emissions and limit the global temperature rise to below 2 °C, the ambitious target of achieving net zero emissions by 2050 was established in the Paris Agreement. Current state-of-the-art technologies, such as amine scrubbing, remain problematic owing to their high energy requirements, susceptibility to corrosion, and other operational challenges. Owing to the lack of suitable technologies coupled with escalating energy demand, there is still a significant amount of carbon dioxide being released into the atmosphere. Accordingly, there is an urgent need for the development of alternative technologies that offer high efficiency, low energy consumption, cost-effective installation, and operation. In this review, we delve into the emerging technologies poised to address these challenges, evaluating their maturity levels in comparison to existing commercially available solutions. Furthermore, we provide a brief overview of ongoing efforts aimed at commercializing these innovative technologies.","PeriodicalId":9957,"journal":{"name":"Chimia","volume":"78 6","pages":"415-422"},"PeriodicalIF":1.1,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141466541","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 0

Switzerland and the Sustainable Development Goals of the United Nations from the youngSCS Perspective. 从南南合作青年视角看瑞士与联合国可持续发展目标。

IF 1.1 4区化学

Chimia Pub Date : 2024-06-26 DOI: 10.2533/chimia.2024.374

Chrysanthi Papadimou, Gaetano F Geraci, Marie-Désirée Schlemper-Scheidt

引用次数: 0

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