ArticleScientific reports2022
Class imbalance learning with Bayesian optimization applied in drug discovery.
Article in Scientific reports, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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The trial behind it
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Who cites it
5 citing papers in PubMed.
- An integrative machine learning, explainable AI, molecular simulation, and cytotoxicity validation framework for the discovery of selective SIRT1 inhibitors against triple negative breast cancer.Frontiers in bioinformatics · 2026Article
- 3d electron cloud descriptors for enhanced QSAR modeling of anti-colorectal cancer compounds.Journal of computer-aided molecular design · 2025Article
- A machine learning method for predicting molecular antimicrobial activity.Scientific reports · 2025Article
- Graph-Based Bidirectional Transformer Decision Threshold Adjustment Algorithm for Class-Imbalanced Molecular Data.Journal of computational biophysics and chemistry · 2024Article
- Prediction of Diabetes Using Data Mining and Machine Learning Algorithms: A Cross-Sectional Study.Healthcare informatics research · 2024Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Machine intelligence (MI), including machine learning and deep learning, have been regarded as promising methods to reduce the prohibitively high cost of drug development. However, a dilemma within MI has limited its wide application: machine learning models are easier to interpret but yield worse predictive performance than deep learning models. Therefore, we propose a pipeline called Class Imbalance Learning with Bayesian Optimization (CILBO) to improve the performance of machine learning models in drug discovery. To demonstrate the efficacy of the CILBO pipeline, we developed an example model to predict antibacterial candidates. Comparison of the antibacterial prediction performance between our model and a well-known deep learning model published by Stokes et al. suggests that our model can perform as well as the deep learning model in drug activity prediction. The CILBO pipeline we propose provides a simple, alternative approach to accelerate preliminary screenings and decrease the cost of drug discovery.
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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.