ArticleFuture medicinal chemistry2016
On the origins of three-dimensionality in drug-like molecules.
Article in Future medicinal chemistry, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 35 papers.
What it found
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Who cites it
35 citing papers in PubMed.
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- 1,5-Disubstituted Tetrazoles as Promising Anticancer Resistance Agents: A Chemoinformatic Characterization.ACS omega · 2026Article
- A chemoinformatics-guided platform for efficient discovery of RNA-binding small molecules: Proof-of-concept for myotonic dystrophy type 1.bioRxiv : the preprint server for biology · 2026Article
- Natural Product-like Fragments Unlock Novel Chemotypes for a Kinase Target─Exploring Options beyond the Flatland.Journal of chemical information and modeling · 2026Article
- Benchmarking Molecular Mutation Operators for Evolutionary Drug Design.International journal of molecular sciences · 2025Article
- Hexafluoroisopropanol-Mediated Cascade Cyclization for Construction of α‑Amino-γ-spirolactones.JACS Au · 2025Article
- Silver- and gold-catalyzed divergent cascade cycloisomerization/[3 + 2]Chemical science · 2025Article
- Nucleophilic aromatic substitutions enable diversity-oriented synthesis of heterocyclic atropisomers via non-atropisomeric intermediates.Nature communications · 2025Article
- Heterocyclic Assembly: An Underutilized Disconnection with Potential to Maximize High FspACS medicinal chemistry letters · 2025Article
- Interface-aware molecular generative framework for protein-protein interaction modulators.Journal of cheminformatics · 2024Article
- An analysis of the physicochemical properties of oral drugs from 2000 to 2022.RSC medicinal chemistry · 2024Article
- Diastereoselective [3 + 2] Cycloaddition between Tertiary AmineOrganic letters · 2024Article
- Brønsted Acid-Promoted Cyclodimerization of α,β-Unsaturated γ-Ketoesters: Construction of Fused Pyrano-ketal-lactones and γ-Ylidene-butenolides.ACS omega · 2024Article
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning.Nature chemistry · 2024Article
- Lead-oriented synthesis of epigenetic relevant scaffolds.Chemical communications (Cambridge, England) · 2023Article
- Evaluation of the Topology Space of DNA-Encoded Libraries.Journal of chemical information and modeling · 2023Article
- Introducing a sulfone-embedded anhydride to the anhydride-imine reaction for the modular synthesis of N-heterocyclic sulfones bearing vicinal stereocenters.RSC advances · 2023Article
- End-to-End Automated Synthesis of C(spJournal of medicinal chemistry · 2023Article
- QMugs, quantum mechanical properties of drug-like molecules.Scientific data · 2022Article
- Access to Highly Strained Tricyclic Ketals Derived from Coumarins.The Journal of organic chemistry · 2022Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
aimMany medicinal chemistry-relevant structures and core scaffolds tend toward geometric planarity, which hampers the optimization of physicochemical properties desirable in drug-like molecules. As challenging drug target classes emerge, the exploitation of molecular three-dimensionality in lead optimization is becoming increasingly important. While recent interest has emphasized the importance of enhanced three-dimensionality in molecular fragment designs, the extent to which this is required in core scaffolds remains unclear. MATERIALS &
methodsThree computational methods, Scaffold Tree deconstruction, Synthetic Disconnection Rules retrosynthetic deconstruction and virtual library enumeration, are applied, together with the descriptors plane of best fit and principal moments of inertia, to investigate the origins of three-dimensionality in drug-like molecules.
conclusionThis study informs on the stage at which molecular three-dimensionality should be considered in drug design.
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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.