ArticleChemistry (Weinheim an der Bergstrasse, Germany)2020
Design and Synthesis of 56 Shape-Diverse 3D Fragments.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 papers.
What it found
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The trial behind it
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Who cites it
31 citing papers in PubMed.
- A resource-efficient structure-based workflow for fragment progression enables parallel hit discovery and validation of functionally diverse modulators of NCS-1 protein-protein interactions.Chemical science · 2026Article
- X-ray Crystallography-Guided Design and Synthesis of Cyclopentyl Heteroaryl Carboxylic Acid-Based Inhibitors of the SARS-CoV-2 Nsp3 Macrodomain (Mac1).Journal of medicinal chemistry · 2026Article
- Regio- and Stereocontrolled-Synthesis of a Heterocycle Fragment Collection Using Palladium Catalyzed C-H Arylation.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Optimization of Species-Selective Reversible Proteasome Inhibitors for the Treatment of Malaria.Journal of medicinal chemistry · 2025Article
- High-throughput crystallographic fragment screening of Zika virus NS3 Helicase.bioRxiv : the preprint server for biology · 2025Article
- Crystallographic Fragment Screening of the Dengue Virus Polymerase Reveals Multiple Binding Sites for the Development of Non-nucleoside Antiflavivirals.Journal of medicinal chemistry · 2025Article
- Modular Synthetic Platform for the Elaboration of Fragments in Three Dimensions for Fragment-Based Drug Discovery.Journal of the American Chemical Society · 2025Article
- Heterocyclic Assembly: An Underutilized Disconnection with Potential to Maximize High FspACS medicinal chemistry letters · 2025Article
- Identifying novel chemical matter against the Chikungunya virus nsP3 macrodomain through crystallographic fragment screening.bioRxiv : the preprint server for biology · 2024Article
- Stereocontrolled and time-honored access to piperidine- and pyrrolidine-fused 3-methylenetetrahydropyrans using lactam-tethered alkenols.RSC advances · 2024Article
- Synthesis of spOrganic & biomolecular chemistry · 2023Article
- Green Drug Discovery: Novel Fragment Space from the Biomass-Derived Molecule Dihydrolevoglucosenone (CyreneMolecules (Basel, Switzerland) · 2023Article
- Emerging approaches to CDK inhibitor development, a structural perspective.RSC chemical biology · 2023Article
- Exploration of piperidine 3D fragment chemical space: synthesis and 3D shape analysis of fragments derived from 20 regio- and diastereoisomers of methyl substituted pipecolinates.RSC medicinal chemistry · 2022Article
- Development of an Enantioselective Allylic Alkylation of Acyclic α-Fluoro-β-ketoesters for Asymmetric Synthesis of 3-Fluoropiperidines.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- Fragment Libraries Designed to Be Functionally Diverse Recover Protein Binding Information More Efficiently Than Standard Structurally Diverse Libraries.Journal of medicinal chemistry · 2022Article
- Kinetic Resolution of 2-Aryl-4-methylenepiperidines toward Enantioenriched Functionalizable Piperidine Fragments.The Journal of organic chemistry · 2022Article
- Bicyclic Isoxazoline Derivatives: Synthesis and Evaluation of Biological Activity.Molecules (Basel, Switzerland) · 2022Article
- Puckering the Planar Landscape of Fragments: Design and Synthesis of a 3D Cyclobutane Fragment Library.ChemMedChem · 2022Article
- Comprehensive analysis of commercial fragment libraries.RSC medicinal chemistry · 2022Article
Corrections and comments
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Authors and funding
18 authors.
Funding
Abstract
Fragment-based drug discovery is now widely adopted for lead generation in the pharmaceutical industry. However, fragment screening collections are often predominantly populated with flat, 2D molecules. Herein, we describe a workflow for the design and synthesis of 56 3D disubstituted pyrrolidine and piperidine fragments that occupy under-represented areas of fragment space (as demonstrated by a principal moments of inertia (PMI) analysis). A key, and unique, underpinning design feature of this fragment collection is that assessment of fragment shape and conformational diversity (by considering conformations up to 1.5 kcal mol
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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.