ArticleComputational and structural biotechnology journal2021
Intense bitterness of molecules: Machine learning for expediting drug discovery.
Article in Computational and structural biotechnology journal, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 63 citations in OpenAlex.
- Bitter Compounds in Medicinal Food Plants Based on Traditional Chinese Medicine: Analysis and Regulation Strategies from Chemical Structure to Perception Mechanisms.Molecules (Basel, Switzerland) · 2026Review
- Elucidating the Material Basis and Receptor Mechanism of Bitterness inFoods (Basel, Switzerland) · 2026Article
- Bio-Assisted Synthesis of Reduced Graphene Oxide Nanosheets From Graphene Oxide: Promising and Efficient Cytotoxic and Antidiabetic Potency in In Vitro, Kinetic, and In Silico Models.International journal of biomaterials · 2026Article
- AI-driven drug discovery using a context-aware hybrid model to optimize drug-target interactions.Scientific reports · 2025Article
- Preparation and Characterization of Diclofenac Sodium-Purolite A430MR Complexes for Taste Masking.AAPS PharmSciTech · 2025Article
- A systematic review of data and models for predicting food flavor and texture.Current research in food science · 2025Review
- Tailored Sticky Solutions: 3D-Printed Miconazole Buccal Films for Pediatric Oral Candidiasis.AAPS PharmSciTech · 2024Article
- BitterMasS: Predicting Bitterness from Mass Spectra.Journal of agricultural and food chemistry · 2024Article
- One of the major challenges of masking the bitter taste in medications: an overview of quantitative methods for bitterness.Frontiers in chemistry · 2024Review
- Paediatric Medicinal Formulation Development: Utilising Human Taste Panels and Incorporating Their Data into Machine Learning Training.Pharmaceutics · 2023Review
- Bitter Odorants and Odorous Bitters: Toxicity and Human TAS2R Targets.Journal of agricultural and food chemistry · 2023Article
- Data-Driven Elucidation of Flavor Chemistry.Journal of agricultural and food chemistry · 2023Review
- Inhibiting a promiscuous GPCR: iterative discovery of bitter taste receptor ligands.Cellular and molecular life sciences : CMLS · 2023Article
- Design of Novel Phosphatidylinositol 3-Kinase Inhibitors for Non-Hodgkin's Lymphoma: Molecular Docking, Molecular Dynamics, and Density Functional Theory Studies on Gold Nanoparticles.Molecules (Basel, Switzerland) · 2023Article
- Toward a general and interpretable umami taste predictor using a multi-objective machine learning approach.Scientific reports · 2022Article
- Molecular Docking and Dynamics Simulation of Natural Compounds from Betel Leaves (Molecules (Basel, Switzerland) · 2022Article
- BitterMatch: recommendation systems for matching molecules with bitter taste receptors.Journal of cheminformatics · 2022Article
- A survey on computational taste predictors.European food research and technology = Zeitschrift fur Lebensmittel-Untersuchung und -Forschung. A · 2022Review
- Global population genetics and diversity in the TAS2R bitter taste receptor family.Frontiers in genetics · 2022Article
- Chemoinformatics View on Bitter Taste Receptor Agonists in Food.Journal of agricultural and food chemistry · 2021Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Drug development is a long, expensive and multistage process geared to achieving safe drugs with high efficacy. A crucial prerequisite for completing the medication regimen for oral drugs, particularly for pediatric and geriatric populations, is achieving taste that does not hinder compliance. Currently, the aversive taste of drugs is tested in late stages of clinical trials. This can result in the need to reformulate, potentially resulting in the use of more animals for additional toxicity trials, increased financial costs and a delay in release to the market. Here we present BitterIntense, a machine learning tool that classifies molecules into "very bitter" or "not very bitter", based on their chemical structure. The model, trained on chemically diverse compounds, has above 80% accuracy on several test sets. Our results suggest that about 25% of drugs are predicted to be very bitter, with even higher prevalence (~40%) in COVID19 drug candidates and in microbial natural products. Only ~10% of toxic molecules are predicted to be intensely bitter, and it is also suggested that intense bitterness does not correlate with hepatotoxicity of drugs. However, very bitter compounds may be more cardiotoxic than not very bitter compounds, possessing significantly lower QPlogHERG values. BitterIntense allows quick and easy prediction of strong bitterness of compounds of interest for food, pharma and biotechnology industries. We estimate that implementation of BitterIntense or similar tools early in drug discovery process may lead to reduction in delays, in animal use and in overall financial burden.
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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.