ArticleAngewandte Chemie (International ed. in English)2021
Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Article in Angewandte Chemie (International ed. in English), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 36 citations in OpenAlex.
- Enhanced crystallinity of tetrahalopyridyl (THP) derivatized compounds.Chemical science · 2026Article
- Direct-to-Biology: Streamlining the Path From Chemistry to Biology in Drug Discovery.ChemMedChem · 2026Review
- Antiviral drug discovery and development: challenges and future directions.Signal transduction and targeted therapy · 2026Review
- Developments and challenges in hit progression within fragment-based drug discovery.Nature communications · 2026Review
- Evolution of macromolecular crystallography beamlines at the Swiss Light Source and SwissFEL.Journal of synchrotron radiation · 2025Article
- Strong Hydrogen Bond Donating Solvents Accelerate the Passerini Three-Component Reaction.The Journal of organic chemistry · 2025Article
- Parallel and High Throughput Reaction Monitoring with Computer Vision.Angewandte Chemie (International ed. in English) · 2025Article
- HEIDI: an experiment-management platform enabling high-throughput fragment and compound screening.Acta crystallographica. Section D, Structural biology · 2024Article
- Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.Acta crystallographica. Section D, Structural biology · 2024Article
- Review
- Direct-to-biology, automated, nano-scale synthesis, and phenotypic screening-enabled E3 ligase modulator discovery.Nature communications · 2023Article
- A Brief Introduction to Chemical Reaction Optimization.Chemical reviews · 2023Review
- 'Chemistry at the speed of sound': automated 1536-well nanoscale synthesis of 16 scaffolds in parallel.Green chemistry : an international journal and green chemistry resource : GC · 2023Article
- Access to Isoquinolin-2(1The Journal of organic chemistry · 2022Article
- De novo selected hACE2 mimics that integrate hotspot peptides with aptameric scaffolds for binding tolerance of SARS-CoV-2 variants.Science advances · 2022Article
- Optimization of Covalent MKK7 InhibitorsJournal of medicinal chemistry · 2022Article
- Influence of Open Chain and Cyclic Structure of Peptidomimetics on Antibacterial Activity inMolecules (Basel, Switzerland) · 2022Article
- Fast fragment- and compound-screening pipeline at the Swiss Light Source.Acta crystallographica. Section D, Structural biology · 2022Article
- Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.Angewandte Chemie (International ed. in English) · 2021Article
Corrections and comments
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Authors and funding
10 authors at 2 institutions in 2 countries.
Funding
Abstract
Protein crystallography (PX) is widely used to drive advanced stages of drug optimization or to discover medicinal chemistry starting points by fragment soaking. However, recent progress in PX could allow for a more integrated role into early drug discovery. Here, we demonstrate for the first time the interplay of high throughput synthesis and high throughput PX. We describe a practical multicomponent reaction approach to acrylamides and -esters from diverse building blocks suitable for mmol scale synthesis on 96-well format and on a high-throughput nanoscale format in a highly automated fashion. High-throughput PX of our libraries efficiently yielded potent covalent inhibitors of the main protease of the COVID-19 causing agent, SARS-CoV-2. Our results demonstrate, that the marriage of in situ HT synthesis of (covalent) libraires and HT PX has the potential to accelerate hit finding and to provide meaningful strategies for medicinal chemistry projects.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.