ArticlePLoS computational biology2017
Detecting similar binding pockets to enable systems polypharmacology.
Article in PLoS computational biology, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 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
19 citing papers in PubMed.
- Thyme, Oregano, and Cinnamon Essential Oils: Investigating Their Molecular Mechanism of Action for the Treatment of Bacteria-Induced Cystitis.ACS omega · 2026Article
- A Computational Approach to Identify Novel Protein Targets Uncovers New Potential Mechanisms of Action of Mirtazapine S(+) and R(-) Enantiomers in Rett Syndrome.Journal of neurochemistry · 2025Article
- Comprehensive detection and characterization of human druggable pockets through binding site descriptors.Nature communications · 2024Article
- DiPPI: A Curated Data Set for Drug-like Molecules in Protein-Protein Interfaces.Journal of chemical information and modeling · 2024Article
- Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR.International journal of molecular sciences · 2023Article
- Neuroprotective Properties of Cardoon Leaves Extracts against Neurodevelopmental Deficits in an In Vitro Model of Rett Syndrome Depend on the Extraction Method and Harvest Time.Molecules (Basel, Switzerland) · 2022Article
- New Drug Design Avenues Targeting Alzheimer's Disease by Pharmacoinformatics-Aided Tools.Pharmaceutics · 2022Review
- Discovery of novel SARS-CoV-2 inhibitors targeting the main protease MAntiviral research · 2022Article
- Enriching Proteolysis Targeting Chimeras with a Second Modality: When Two Are Better Than One.Journal of medicinal chemistry · 2022Review
- Discovery of Azaindolin-2-One as a Dual Inhibitor of GSK3β and Tau Aggregation with Potential Neuroprotective Activity.Pharmaceuticals (Basel, Switzerland) · 2022Article
- An up-to-date overview of computational polypharmacology in modern drug discovery.Expert opinion on drug discovery · 2020Review
- Binding site matching in rational drug design: algorithms and applications.Briefings in bioinformatics · 2019Review
- FunFam protein families improve residue level molecular function prediction.BMC bioinformatics · 2019Article
- High Impact: The Role of Promiscuous Binding Sites in Polypharmacology.Molecules (Basel, Switzerland) · 2019Article
- Extended Multitarget Pharmacology of Anticancer Drugs.Journal of chemical information and modeling · 2019Article
- DeepDrug3D: Classification of ligand-binding pockets in proteins with a convolutional neural network.PLoS computational biology · 2019Article
- Methods for Discovering and Targeting Druggable Protein-Protein Interfaces and Their Application to Repurposing.Methods in molecular biology (Clifton, N.J.) · 2019Article
- Multi-criteria protein structure comparison and structural similarities analysis using pyMCPSC.PloS one · 2018Article
- Global organization of a binding site network gives insight into evolution and structure-function relationships of proteins.Scientific reports · 2017Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors.
Funding
Abstract
In the era of systems biology, multi-target pharmacological strategies hold promise for tackling disease-related networks. In this regard, drug promiscuity may be leveraged to interfere with multiple receptors: the so-called polypharmacology of drugs can be anticipated by analyzing the similarity of binding sites across the proteome. Here, we perform a pairwise comparison of 90,000 putative binding pockets detected in 3,700 proteins, and find that 23,000 pairs of proteins have at least one similar cavity that could, in principle, accommodate similar ligands. By inspecting these pairs, we demonstrate how the detection of similar binding sites expands the space of opportunities for the rational design of drug polypharmacology. Finally, we illustrate how to leverage these opportunities in protein-protein interaction networks related to several therapeutic classes and tumor types, and in a genome-scale metabolic model of leukemia.
Indexed as
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.