ArticleACS omega2018
X-ray-Structure-Based Identification of Compounds with Activity against Targets from Different Families and Generation of Templates for Multitarget Ligand Design.
Article in ACS omega, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers, 1 of them a synthesis that pooled it.
What it found
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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.
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Who cites it
12 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Identifying Promiscuous Compounds with Activity against Different Target Classes.Molecules (Basel, Switzerland) · 2019Pooled it
- ActivityFinder: Toward the Fully Automatic Integration of Structural and Binding Affinity Data.Journal of chemical information and modeling · 2026Article
- Advances in Computational Polypharmacology.Molecular informatics · 2022Review
- Polyphenolic promiscuity, inflammation-coupled selectivity: Whether PAINs filters mask an antiviral asset.Frontiers in pharmacology · 2022Review
- Gains from no real PAINS: Where 'Fair Trial Strategy' stands in the development of multi-target ligands.Acta pharmaceutica Sinica. B · 2021Review
- Introducing the metacore concept for multi-target ligand design.RSC medicinal chemistry · 2021Article
- Multiple Target Drug Design Using LigBuilder 3.Methods in molecular biology (Clifton, N.J.) · 2021Article
- Analysis of Biological Screening Compounds with Single- or Multi-Target Activity via Diagnostic Machine Learning.Biomolecules · 2020Article
- X-ray Structure-Based Chemoinformatic Analysis Identifies Promiscuous Ligands Binding to Proteins from Different Classes with Varying Shapes.International journal of molecular sciences · 2020Article
- Biological Activity Profiles of Multitarget Ligands from X-ray Structures.Molecules (Basel, Switzerland) · 2020Article
- Data structures for computational compound promiscuity analysis and exemplary applications to inhibitors of the human kinome.Journal of computer-aided molecular design · 2020Article
- Promiscuous Ligands from Experimentally Determined Structures, Binding Conformations, and Protein Family-Dependent Interaction Hotspots.ACS omega · 2019Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Compounds with multitarget activity (promiscuity) are increasingly sought in drug discovery. However, promiscuous compounds are often viewed controversially in light of potential assay artifacts that may give rise to false-positive activity annotations. We have reasoned that the strongest evidence for true multitarget activity of small molecules would be provided by experimentally determined structures of ligand-target complexes. Therefore, we have carried out a systematic search of currently available X-ray structures for compounds forming complexes with different targets. Rather unexpectedly, 1418 such crystallographic ligands were identified, including 702 that formed complexes with targets from different protein families (multifamily ligands). About half of these multifamily ligands originated from the medicinal chemistry literature, making it possible to consider additional target annotations and search for analogues. From 168 distinct series of analogues containing one or more multifamily ligands, 133 unique analogue-series-based scaffolds were isolated that can serve as templates for the design of new compounds with multitarget activity. As a part of our study, all of the multifamily ligands we have identified and the analogue-series-based scaffolds are made freely available.
Identifiers
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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.