ArticleJournal of cheminformatics2017
The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data.
Article in Journal of cheminformatics, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 46 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
46 citing papers in PubMed.
- Article
- Centralized Review of Alzheimer's Disease and Related Dementias Biomedical Repositories and Computational Methods.Bioengineering (Basel, Switzerland) · 2026Review
- Pharmacophore-driven kinase profiling applied to the PKIS2 chemogenomic dataset.Scientific reports · 2026Article
- Structural Isomer Cumulative molecular fingerprinting method (SIC) for standardizing structural isomeric relationships.Communications chemistry · 2025Article
- Joint fusion of sequences and structures of drugs and targets for identifying targets based on intra and inter cross-attention mechanisms.BMC biology · 2025Article
- Exploring Simple Drug Scaffolds from the Generated Database Chemical Space Reveals a Chiral Bicyclic Azepane with Potent Neuropharmacology.Journal of medicinal chemistry · 2025Article
- 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
- Enhancing the confidence of potential targets enriched by similarity-centric models: the crucial role of the similarity threshold.Frontiers in pharmacology · 2025Article
- Article
- Virtual Screening Approaches to Identify Promising Multitarget-Directed Ligands for the Treatment of Autism Spectrum Disorder.Molecules (Basel, Switzerland) · 2024Article
- Effect of Calebin-A on Critical Genes Related to NAFLD: A Protein-Protein Interaction Network and Molecular Docking Study.Current genomics · 2024Article
- High Target Homology Does Not Guarantee Inhibition: Aminothiazoles Emerge as Inhibitors ofACS infectious diseases · 2024Article
- Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy.Journal of cheminformatics · 2024Article
- Comprehensive survey of target prediction web servers for Traditional Chinese Medicine.Heliyon · 2023Review
- In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences.Journal of cheminformatics · 2023Article
- Synthesis of dihydrofuran-3-one and 9,10-phenanthrenequinone hybrid molecules and biological evaluation against colon cancer cells as selective Akt kinase inhibitors.Molecular diversity · 2023Article
- EMBL's European Bioinformatics Institute (EMBL-EBI) in 2022.Nucleic acids research · 2023Article
- TCMSID: a simplified integrated database for drug discovery from traditional chinese medicine.Journal of cheminformatics · 2022Article
- Accurate Prediction of Epigenetic Multi-Targets with Graph Neural Network-Based Feature Extraction.International journal of molecular sciences · 2022Article
- Activation of cAMP Signaling in Response to α-Phellandrene Promotes Vascular Endothelial Growth Factor Levels and Proliferation in Human Dermal Papilla Cells.International journal of molecular sciences · 2022Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundSeveral web-based tools have been reported recently which predict the possible targets of a small molecule by similarity to compounds of known bioactivity using molecular fingerprints (fps), however predictions in each case rely on similarities computed from only one or two fps. Considering that structural similarity and therefore the predicted targets strongly depend on the method used for comparison, it would be highly desirable to predict targets using a broader set of fps simultaneously.
resultsHerein, we present the polypharmacology browser (PPB), a web-based platform which predicts possible targets for small molecules by searching for nearest neighbors using ten different fps describing composition, substructures, molecular shape and pharmacophores. PPB searches through 4613 groups of at least 10 same target annotated bioactive molecules from ChEMBL and returns a list of predicted targets ranked by consensus voting scheme and
conclusionPPB offers a versatile platform for target prediction based on multi-fingerprint comparisons, and is freely accessible at www.gdb.unibe.ch as a valuable support for drug discovery.Graphical abstract.
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.