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A Search for Biologically Active Compounds for Potential Pharmaceutic and Agronomic Applications
Get PDFSummarized here are some aspects of my research activities in Ciba-Geigy Central Research Laboratories (1985–1996), in Novartis and Syngenta Crop Protection Research (1997–2020). I have followed the chronological order of these research activities covering only published data
A Decade of Computational Mass Spectrometry from Reference Spectra to Deep Learning
Get PDFComputational 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)
Der Fried-Prozess als Quelle von 9alpha-Fluorglucocorticoiden: Chemical Education
No full textDas von Josef Fried erfundene Verfahren zur Einführung von 9a-Fluorsubstituenten in Glucocorticoide wird erläutert und ein kurzer Einblick in das Leben dieses bedeutenden Synthetikers und Wirkstoffforschers gegeben
Skeletal Editing of Heterocycles – A New Tool for Lead Exploration? Medicinal Chemistry and Chemical Biology Highlights
No full textMany new methods for single atom skeletal editing of heterocycles have been developed in the past few years with obvious applications to discovery chemistry. In this perspective, we assess the recent advances in this field and the potential application to lead exploration campaigns
NCCR Catalysis at a Glance: A National Research Program on Sustainable Chemistry
Get PDFCurious about how chemistry can contribute to sustainable development? In this overview, we explain the essence of NCCR funding, the research focus and structural goals of NCCR Catalysis, and how these align with the sustainable development goals (SDGs). Additionally, we highlight opportunities for getting involved with our program
Sustainable Development Goals in Chemistry in Switzerland
Get PDFThe UN Sustainable Development Goals (SDGs) provide a framework for addressing some of the most pressing global challenges, from rising inequalities to economic growth and environmental impact. Chemistry is relevant to these issues and this Editorial reviews the contributions in the chemistry community in Switzerland