ArticleBioorganic & medicinal chemistry letters2021
Development of an a priori computational approach for brain uptake of compounds in an insect model system.
Article in Bioorganic & medicinal chemistry letters, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Applications of artificial intelligence in drug discovery for neurological diseases.Neurotherapeutics : the journal of the American Society for Experimental NeuroTherapeutics · 2025Review
- Opportunities and challenges in application of artificial intelligence in pharmacology.Pharmacological reports : PR · 2023Review
- Identification of Potential Insect Growth Inhibitor againstInternational journal of molecular sciences · 2022Article
- Looking at Developmental Neurotoxicity Testing from the Perspective of an Invertebrate Embryo.International journal of molecular sciences · 2022Review
- The Mitochondrial mitoNEET Ligand NL-1 Is Protective in a Murine Model of Transient Cerebral Ischemic Stroke.Pharmaceutical research · 2021Article
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Authors and funding
2 authors.
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Abstract
Delivery of compounds to the brain is critical for the development of effective treatment therapies of multiple central nervous system diseases. Recently a novel insect-based brain uptake model was published utilizing a locust brain ex vivo system. The goal of our study was to develop a priori, in silico cheminformatic models to describe brain uptake in this insect model, as well as evaluate the predictive ability. The machine learning program Orange® was used to evaluate several machine learning (ML) models on a published data set of 25 known drugs, with in vitro data generated by a single laboratory group to reduce inherent inter-laboratory variability. The ML models included in this study were linear regression (LR), support vector machines (SVN), k-nearest neighbor (kNN) and neural nets (NN). The quantitative structure-property relationship models were able to correlate experimental logCtot (concentration of compound in brain) and predicted brain uptake of r
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