ArticleFrontiers in pharmacology2017
Molecular Connectivity Predefines Polypharmacology: Aliphatic Rings, Chirality, and sp
Article in Frontiers in pharmacology, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- A Topological and Spatial Analysis of FDA-Approved Drugs, Blood-Brain Barrier Permeants, Natural Products, and Metabolites.ChemMedChem · 2026Article
- Data-Driven Approach to Understanding Tetrabutylammonium Decatungstate-Catalyzed C(spAngewandte Chemie (International ed. in English) · 2026Article
- Cross-Electrophile Coupling ofJournal of the American Chemical Society · 2026Article
- Molecular Recognition of SARS-CoV-2 Mpro Inhibitors: Insights from Cheminformatics and Quantum Chemistry.Molecules (Basel, Switzerland) · 2025Article
- Article
- Interrogation of Enantioselectivity in the Photomediated Ring Contractions of Saturated Heterocycles.Journal of the American Chemical Society · 2025Article
- Diversity Oriented Clicking for Modular Synthesis.Nature reviews. Methods primers · 2025Article
- 2,8-Disubstituted-1,5-naphthyridines as Dual Inhibitors ofJournal of medicinal chemistry · 2024Article
- Skeletal Editing Approach to Bridge-Functionalized Bicyclo[1.1.1]pentanes from Azabicyclo[2.1.1]hexanes.Journal of the American Chemical Society · 2023Article
- Phenotypic drug discovery: recent successes, lessons learned and new directions.Nature reviews. Drug discovery · 2022Review
- Cheminformatics analysis of molecular datasets of transcription factors associated with quorum sensing inRSC advances · 2022Article
- Synthesis of the Hexahydropyrrolo-[3,2-c]-quinoline Core Structure and Strategies for Further Elaboration to Martinelline, Martinellic Acid, Incargranine B, and Seneciobipyrrolidine.Molecules (Basel, Switzerland) · 2021Review
- An up-to-date overview of computational polypharmacology in modern drug discovery.Expert opinion on drug discovery · 2020Review
- Enantioselective synthesis ofChemical science · 2019Article
- Polypharmacology of Berberine Based on Multi-Target Binding Motifs.Frontiers in pharmacology · 2018Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Dark chemical matter compounds are small molecules that have been recently identified as highly potent and selective hits. For this reason, they constitute a promising class of possible candidates in the process of drug discovery and raise the interest of the scientific community. To this purpose, Wassermann et al. (2015) have described the application of 2D descriptors to characterize dark chemical matter. However, their definition was based on the number of reported positive assays rather than the number of known targets. As there might be multiple assays for one single target, the number of assays does not fully describe target selectivity. Here, we propose an alternative classification of active molecules that is based on the number of known targets. We cluster molecules in four classes: black, gray, and white compounds are active on one, two to four, and more than four targets respectively, whilst inactive compounds are found to be inactive in the considered assays. In this study, black and inactive compounds are found to have not only higher solubility, but also a higher number of chiral centers, sp
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