ArticleScientific reports2020
Cheminformatics Analysis and Modeling with MacrolactoneDB.
Article in Scientific reports, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers, 1 of them a synthesis that pooled it.
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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
11 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Systematic review on the application of machine learning to quantitative structure-activity relationship modeling against Plasmodium falciparum.Molecular diversity · 2022Pooled it
- Macrocycle-DB: a comprehensive database for macrocycle-based drug discovery.Nucleic acids research · 2026Article
- Machine learning models to predict ligand binding affinity for the orexin 1 receptor.Artificial intelligence chemistry · 2024Article
- A critical assessment of bioactive compounds databases.Future medicinal chemistry · 2024Review
- Current State-of-the-Art Toward Chemoenzymatic Synthesis of Polyketide Natural Products.Chembiochem : a European journal of chemical biology · 2023Review
- Prediction of lead (Pb) adsorption on attapulgite clay using the feasibility of data intelligence models.Environmental science and pollution research international · 2021Article
- StreptomeDB 3.0: an updated compendium of streptomycetes natural products.Nucleic acids research · 2021Article
- Bioactivity Comparison across Multiple Machine Learning Algorithms Using over 5000 Datasets for Drug Discovery.Molecular pharmaceutics · 2021Article
- Macrocycle-Antibiotic Hybrids: A Path to Clinical Candidates.Frontiers in chemistry · 2021Review
- Synthetic biology enabling access to designer polyketides.Current opinion in chemical biology · 2020Review
- SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides.Journal of cheminformatics · 2020Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Macrolactones, macrocyclic lactones with at least twelve atoms within the core ring, include diverse natural products such as macrolides with potent bioactivities (e.g. antibiotics) and useful drug-like characteristics. We have developed MacrolactoneDB, which integrates nearly 14,000 existing macrolactones and their bioactivity information from different public databases, and new molecular descriptors to better characterize macrolide structures. The chemical distribution of MacrolactoneDB was analyzed in terms of important molecular properties and we have utilized three targets of interest (Plasmodium falciparum, Hepatitis C virus and T-cells) to demonstrate the value of compiling this data. Regression machine learning models were generated to predict biological endpoints using seven molecular descriptor sets and eight machine learning algorithms. Our results show that merging descriptors yields the best predictive power with Random Forest models, often boosted by consensus or hybrid modeling approaches. Our study provides cheminformatics insights into this privileged, underexplored structural class of compounds with high therapeutic potential.
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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.