ArticleACS medicinal chemistry letters2020
Evaluation of 3-Dimensionality in Approved and Experimental Drug Space.
Article in ACS medicinal chemistry letters, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
28 citing papers in PubMed, 86 citations in OpenAlex.
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- 1,5-Disubstituted Tetrazoles as Promising Anticancer Resistance Agents: A Chemoinformatic Characterization.ACS omega · 2026Article
- Stereodivergent synthesis of chiral amines bearing vicinal stereocenters via hydroamination of trisubstituted alkenes.Nature communications · 2026Article
- Synthesis, Characterization, and Bioactivity Investigation of Novel Benzimidazole Derivatives as Potential Antibacterial and Antifungal Agents.Molecules (Basel, Switzerland) · 2026Article
- Stereodivergent construction of non-adjacent stereocentres via migratory functionalization of alkenes.Nature chemistry · 2026Article
- DTAP: a unified graph transformer framework for joint prediction of drug-target affinity and docking pose.Briefings in bioinformatics · 2026Article
- Diastereo- and enantioselective 1,3-hydrofunctionalization of trisubstituted alkenes by a directing relay.Nature chemistry · 2026Article
- Targeting protein disorder: the next hurdle in drug discovery.Nature reviews. Drug discovery · 2025Review
- Cu/Pd dual catalyzed stereoselective construction of vicinal tri- and tetrasubstituted stereocenters connected to chiral α-arylacetonitriles.RSC advances · 2025Article
- Embracing Complexity: Peptides as Tunable Scaffolds in the Construction of Discrete Supramolecular Systems.Angewandte Chemie (International ed. in English) · 2025Review
- Design of an Orally Bioavailable Small Molecule That Modulates the Microtubule-Associated Protein Tau's Pre-mRNA Splicing.ACS chemical biology · 2025Article
- Aza-Diphosphazenanes: Inorganic Cyclohexane-like Connectors with Stereochemically Tunable Exit Vectors for Molecular and Macromolecular Chemistry.Angewandte Chemie (International ed. in English) · 2025Article
- Isosteric 3D Bicyclo[1.1.1]Pentane (BCP) Core-Based Lipids for mRNA Delivery and CRISPR/Cas Gene Editing.Journal of the American Chemical Society · 2024Article
- Discovery of a Novel Pseudo-Natural Product Aurora Kinase Inhibitor Chemotype through Morphological Profiling.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Stereoselective Synthesis of EitherOrganic letters · 2024Article
- A new paradigm for applying deep learning to protein-ligand interaction prediction.Briefings in bioinformatics · 2024Article
- Strain-enabled radical spirocyclization cascades: rapid access to spirocyclobutyl lactones and - lactams.Chemical science · 2024Article
- Accessing ladder-shape azetidine-fused indoline pentacycles through intermolecular regiodivergent aza-Paternò-Büchi reactions.Nature communications · 2024Article
- Programmable late-stage functionalization of bridge-substituted bicyclo[1.1.1]pentane bis-boronates.Nature chemistry · 2024Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
The 3-dimensional (3D) structure of therapeutics and other bioactive molecules is an important factor in determining the strength and selectivity of their protein-ligand interactions. Previous efforts have considered the strain introduced and tolerated through conformational changes induced upon protein binding. Herein, we present an analysis of 3-dimentionality for energy-minimized structures from the DrugBank and ligands bound to proteins identified in the Protein Data Bank (PDB). This analysis reveals that the majority of molecules found in both the DrugBank and the PDB tend toward linearity and planarity, with few molecules having highly 3D conformations. Decidedly 3D geometries have been historically difficult to achieve, likely due to the synthetic challenge of making 3D organic molecules, and other considerations, such as adherence to the 'rule-of-five'. This has resulted in the dominance of planar and/or linear topologies of the molecules described here. Strategies to address the generally flat nature of these data sets are explored, including the use of 3D organic fragments and inorganic scaffolds as a means of accessing privileged 3D space. This work highlights the potential utility of libraries with greater 3D topological diversity so that the importance of molecular shape to biological behavior can be more fully understood in drug discovery campaigns.
Identifiers
What OpenQuestion holds
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.