ArticleJournal of computer-aided molecular design2011
Design of a fragment library that maximally represents available chemical space.
Article in Journal of computer-aided molecular design, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
10 citing papers in PubMed.
- Fragment-Based Discovery of KLK6 and KLK7 Inhibitors.Journal of chemical information and modeling · 2026Article
- Towards selecting the virtual series of molecules using the central fragment via R-FBDD at the early stages of drug discovery.Molecular diversity · 2026Article
- Allosteric targeting of RIPK1: discovery of novel inhibitorsRSC medicinal chemistry · 2025Article
- Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.Acta crystallographica. Section D, Structural biology · 2021Article
- Fragment-derived modulators of an industrial β-glucosidase.The Biochemical journal · 2020Article
- Use of Natural Products in Leishmaniasis Chemotherapy: An Overview.Frontiers in chemistry · 2020Review
- Review
- Discovery of selective small-molecule activators of a bacterial glycoside hydrolase.Angewandte Chemie (International ed. in English) · 2014Article
- Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay.PLoS neglected tropical diseases · 2013Article
- Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors.Journal of computer-aided molecular design · 2012Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Cheminformatics protocols have been developed and assessed that identify a small set of fragments which can represent the compounds in a chemical library for use in fragment-based ligand discovery. Six different methods have been implemented and tested on Input Libraries of compounds from three suppliers. The resulting Fragment Sets have been characterised on the basis of computed physico-chemical properties and their similarity to the Input Libraries. A method that iteratively identifies fragments with the maximum number of similar compounds in the Input Library (Nearest Neighbours) produces the most diverse library. This approach could increase the success of experimental ligand discovery projects, by providing fragments that can be progressed rapidly to larger compounds through access to available similar compounds (known as SAR by Catalog).
Indexed as
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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.