European journal of medicinal chemistry
Sep 30, 2025
Delivering small molecules to the brain and central nervous system (CNS) is greatly hindered by the restrictive blood-brain barrier (BBB), which selectively permits essential molecules while excluding toxic molecules. This selective permeability feat...
Journal of chemical information and modeling
Sep 26, 2025
The design of novel central nervous system (CNS) drugs presents formidable challenges due to the restrictive nature of the blood-brain barrier, which imposes stringent physicochemical requirements. Recent advances in deep learning, particularly Trans...
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...
Computational drug design is a rapidly evolving field, especially the latest breakthroughs in generative artificial intelligence (GenAI) to create new compounds. However, the potential of GenAI to address the challenges in designing central nervous s...
INTRODUCTION: The unbound brain-to-plasma partition coefficient (K) is an essential parameter for predicting central nervous system (CNS) drug disposition using physiologically-based pharmacokinetic (PBPK) modeling. K values for specific compounds ar...
Given the aging populations in advanced countries globally, many pharmaceutical companies have focused on developing central nervous system (CNS) drugs. However, due to the blood-brain barrier, drugs do not easily reach the target area in the brain. ...
BACKGROUND: Although zebrafish are increasingly utilized in biomedicine for CNS disease modelling and drug discovery, this generates big data necessitating objective, precise and reproducible analyses. The artificial intelligence (AI) applications ha...
Journal of chemical information and modeling
May 13, 2024
Central nervous system (CNS) drugs have had a significant impact on treating a wide range of neurodegenerative and psychiatric disorders. In recent years, deep learning-based generative models have shown great potential for accelerating drug discover...
OBJECTIVE: This study aimed to improve the efficiency of pharmacotherapy for CNS diseases by optimizing the ability of drug molecules to penetrate the Blood-Brain Barrier (BBB).
The number of health-related incidents caused using illegal and legal psychoactive substances (PAS) has dramatically increased over two decades worldwide. In Colombia, the use of illicit substances has increased up to 10.3%, while the consumption alc...
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