AIMC Topic: Permeability
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Advances in brain-targeted delivery strategies and natural product-mediated enhancement of blood-brain barrier permeability.
Journal of nanobiotechnology
May 26, 2025
The blood-brain barrier (BBB) represents a formidable challenge in the treatment of neurological disorders, as it restricts the passage of most therapeutic agents into the central nervous system (CNS). Research in brain-targeted delivery strategies a...
Intestinal permeability of N-acetylcysteine is driven by gut microbiota-dependent cysteine palmitoylation.
Nature communications
May 19, 2025
Trillions of intestinal microbiota are essential to the permeability of orally administered drugs. However, identifying microbial-drug interactions remains challenging due to the highly variable composition of intestinal flora among individuals. Usin...
Modelling of intrinsic membrane permeability of drug molecules by explainable ML-based q-RASPR approach towards better pharmacokinetics and toxicokinetics properties.
SAR and QSAR in environmental research
Apr 7, 2025
Drug discovery's success lies in potent inhibition against a target and optimum pharmacokinetic and toxicokinetic properties of drug molecules. Membrane permeability is a crucial factor in determining the absorption, distribution, metabolism, and exc...
GCN-BBB: Deep Learning Blood-Brain Barrier (BBB) Permeability PharmacoAnalytics with Graph Convolutional Neural (GCN) Network.
The AAPS journal
Apr 3, 2025
The Blood-Brain Barrier (BBB) is a selective barrier between the Central Nervous System (CNS) and the peripheral system, regulating the distribution of molecules. BBB permeability has been crucial in CNS-targeting drug development, such as glioblasto...
Seeking Correlation Among Porin Permeabilities and Minimum Inhibitory Concentrations Through Machine Learning: A Promising Route to the Essential Molecular Descriptors.
Molecules (Basel, Switzerland)
Mar 9, 2025
Developing effective antibiotics against Gram-negative bacteria remains challenging due to their protective outer membrane. With this study, we investigated the relationship between antibiotic permeation through the OmpF porin of and antimicrobial e...
MultiCycPermea: accurate and interpretable prediction of cyclic peptide permeability using a multimodal image-sequence model.
BMC biology
Feb 27, 2025
BACKGROUND: Cyclic peptides, known for their high binding affinity and low toxicity, show potential as innovative drugs for targeting "undruggable" proteins. However, their therapeutic efficacy is often hindered by poor membrane permeability. Over th...
Uncovering blood-brain barrier permeability: a comparative study of machine learning models using molecular fingerprints, and SHAP explainability.
SAR and QSAR in environmental research
Jan 8, 2025
This study illustrates the use of chemical fingerprints with machine learning for blood-brain barrier (BBB) permeability prediction. Employing the Blood Brain Barrier Database (B3DB) dataset for BBB permeability prediction, we extracted nine differen...
FormulationBCS: A Machine Learning Platform Based on Diverse Molecular Representations for Biopharmaceutical Classification System (BCS) Class Prediction.
Molecular pharmaceutics
Dec 8, 2024
The Biopharmaceutics Classification System (BCS) has facilitated biowaivers and played a significant role in enhancing drug regulation and development efficiency. However, the productivity of measuring the key discriminative properties of BCS, solubi...
Exploring the Potential of Adaptive, Local Machine Learning in Comparison to the Prediction Performance of Global Models: A Case Study from Bayer's Caco-2 Permeability Database.
Journal of chemical information and modeling
Nov 20, 2024
Machine learning (ML) techniques are being widely implemented to fill the gap in simple molecular design guidelines for newer therapeutic modalities in the extended and beyond rule of five chemical space (eRo5, bRo5). These ML techniques predict mole...
Transparent Machine Learning Model to Understand Drug Permeability through the Blood-Brain Barrier.
Journal of chemical information and modeling
Nov 18, 2024
The blood-brain barrier (BBB) selectively regulates the passage of chemical compounds into and out of the central nervous system (CNS). As such, understanding the permeability of drug molecules through the BBB is key to treating neurological diseases...
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