ArticleJournal of cheminformatics2020
QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction.
Article in Journal of cheminformatics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 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.
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
11 citing papers in PubMed.
- Do Molecular Fingerprints Identify Diverse Active Drugs in Large-Scale Virtual Screening? (No).Pharmaceuticals (Basel, Switzerland) · 2024Article
- Applications and Potential of In Silico Approaches for Psychedelic Chemistry.Molecules (Basel, Switzerland) · 2023Review
- ProfhEX: AI-based platform for small molecules liability profiling.Journal of cheminformatics · 2023Article
- On the Best Way to Cluster NCI-60 Molecules.Biomolecules · 2023Article
- Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data.Scientific reports · 2022Article
- Transformational machine learning: Learning how to learn from many related scientific problems.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- QPHAR: quantitative pharmacophore activity relationship: method and validation.Journal of cheminformatics · 2021Article
- Ranking-Oriented Quantitative Structure-Activity Relationship Modeling Combined with Assay-Wise Data Integration.ACS omega · 2021Article
- Assessing the calibration in toxicological in vitro models with conformal prediction.Journal of cheminformatics · 2021Article
- Profiling and analysis of chemical compounds using pointwise mutual information.Journal of cheminformatics · 2021Article
- From Big Data to Artificial Intelligence: chemoinformatics meets new challenges.Journal of cheminformatics · 2020Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Affinity fingerprints report the activity of small molecules across a set of assays, and thus permit to gather information about the bioactivities of structurally dissimilar compounds, where models based on chemical structure alone are often limited, and model complex biological endpoints, such as human toxicity and in vitro cancer cell line sensitivity. Here, we propose to model in vitro compound activity using computationally predicted bioactivity profiles as compound descriptors. To this aim, we apply and validate a framework for the calculation of QSAR-derived affinity fingerprints (QAFFP) using a set of 1360 QSAR models generated using K
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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.