ArticleFrontiers in chemistry2023
FP-MAP: an extensive library of fingerprint-based molecular activity prediction tools.
Article in Frontiers in chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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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.
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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
3 citing papers in PubMed, 6 citations in OpenAlex.
- AI-driven pipeline discovers ombuin as a novel M1 macrophage polarization inhibitor for sepsis treatment.Acta pharmacologica Sinica · 2026Article
- Accurate space-group prediction from composition.Journal of applied crystallography · 2024Article
- Do Molecular Fingerprints Identify Diverse Active Drugs in Large-Scale Virtual Screening? (No).Pharmaceuticals (Basel, Switzerland) · 2024Article
Corrections and comments
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Authors and funding
1 author at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Discovering new drugs for disease treatment is challenging, requiring a multidisciplinary effort as well as time, and resources. With a view to improving hit discovery and lead compound identification, machine learning (ML) approaches are being increasingly used in the decision-making process. Although a number of ML-based studies have been published, most studies only report fragments of the wider range of bioactivities wherein each model typically focuses on a particular disease. This study introduces FP-MAP, an extensive atlas of fingerprint-based prediction models that covers a diverse range of activities including neglected tropical diseases (caused by viral, bacterial and parasitic pathogens) as well as other targets implicated in diseases such as Alzheimer's. To arrive at the best predictive models, performance of ≈4,000 classification/regression models were evaluated on different bioactivity data sets using 12 different molecular fingerprints. The best performing models that achieved test set AUC values of 0.62-0.99 have been integrated into an easy-to-use graphical user interface that can be downloaded from https://gitlab.com/vishsoft/fpmap.
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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.