ArticleRSC medicinal chemistry2022
Comprehensive analysis of commercial fragment libraries.
Article in RSC medicinal chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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The trial behind it
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Who cites it
9 citing papers in PubMed.
- A ComprehensiveAngewandte Chemie (International ed. in English) · 2026Article
- Unlocking the potential of marine natural product fragments for rational anticancer drug design: a computational approach.Scientific reports · 2026Article
- A Benchmark Set of Bioactive Molecules for Diversity Analysis of Compound Libraries and Combinatorial Chemical Spaces.Journal of chemical information and modeling · 2025Article
- An Automated, Open-Source Workflow for the Generation of (3D) Fragment Libraries.ACS medicinal chemistry letters · 2023Article
- Green Drug Discovery: Novel Fragment Space from the Biomass-Derived Molecule Dihydrolevoglucosenone (CyreneMolecules (Basel, Switzerland) · 2023Article
- Mining the Protein Data Bank to inspire fragment library design.Frontiers in chemistry · 2023Article
- Fragment-based drug discovery-the importance of high-quality molecule libraries.Molecular oncology · 2022Review
- Fragment screening at AstraZeneca: developing the next generation biophysics fragment set.RSC medicinal chemistry · 2022Article
- Fragment Libraries Designed to Be Functionally Diverse Recover Protein Binding Information More Efficiently Than Standard Structurally Diverse Libraries.Journal of medicinal chemistry · 2022Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Screening of fragment libraries is a valuable approach to the drug discovery process. The quality of the library is one of the keys to success, and more particularly the design or choice of a library has to meet the specificities of the research program. In this study, we made an inventory of the commercial fragment libraries and we established a methodology which allows any library to be positioned in relation to the complete offer currently on the market, by addressing the following questions: does this chemical library look like another chemical library? What is the coverage of the current chemical space by this chemical library? What are the characteristic structural features of the fragments of this chemical library? We based our analysis on 2D and 3D chemical descriptors, framework class generation and the generative topographic map. We identified 59 270 scaffolds, which can be searched in a dedicated web site (https://gtmfrag.drugdesign.unistra.fr) and developed a model which accounts for fragment diversity while being easy to interpret (download at 10.5281/zenodo.5534434).
Identifiers
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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.