AIMC Topic: Monoamine Oxidase Inhibitors

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Dual inhibition of AChE and MAO-B in Alzheimer's disease: machine learning approaches and model interpretations.

Molecular diversity Jan 21, 2025
Alzheimer's disease (AD) is one of the most prevalent neurodegenerative diseases. Given the multifactorial pathophysiology of AD, monotargeted agents can only alleviate symptoms but not cure AD. Acetylcholinesterase (AChE) and Monoamine oxidase B (MA...
Algorithms Alzheimer Disease Humans Machine Learning Monoamine Oxidase Monoamine Oxidase Inhibitors Acetylcholinesterase Cholinesterase Inhibitors
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Target Fisher: A Consensus Structure-Based Target Prediction Tool, and its Application in the Discovery of Selective MAO-B Inhibitors.

Chemistry (Weinheim an der Bergstrasse, Germany) Nov 14, 2024
In this work we introduce Target Fisher, a consensus structure-based target prediction tool that integrates molecular docking and machine learning with the aim to aid in the identification of potential biological targets and the optimization of the u...
Monoamine Oxidase Inhibitors Molecular Docking Simulation Drug Discovery Biological Products Monoamine Oxidase Humans Machine Learning
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Deep convolutional neural network-based identification and biological evaluation of MAO-B inhibitors.

International journal of biological macromolecules Oct 9, 2024
Parkinson's disease (PD) is one of the most prominent motor disorder of adult-onset dementia connected to memory and other cognitive abilities. Individuals with this vicious neurodegenerative condition tend to have an elevated expression of Monoamine...
Neural Networks, Computer Molecular Docking Simulation Humans Monoamine Oxidase Inhibitors Deep Learning Monoamine Oxidase
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Accelerating the identification of subtype selective inhibitors via Three-Dimensional Biologically Relevant Spectrum (BRS-3D): The monoamine oxidase subtypes as a case study.

Bioorganic chemistry Nov 24, 2020
Subtype-selective drugs are of great therapeutic importance as they are expected to be more effective and with less side-effects. However, discovery of subtype selective inhibitors was hampered by the high similarity of the binding sites within subfa...
Monoamine Oxidase Inhibitors Dose-Response Relationship, Drug Structure-Activity Relationship Molecular Structure Humans Monoamine Oxidase Support Vector Machine
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Performance of Force-Field- and Machine Learning-Based Scoring Functions in Ranking MAO-B Protein-Inhibitor Complexes in Relevance to Developing Parkinson's Therapeutics.

International journal of molecular sciences Oct 16, 2020
Monoamine oxidase B (MAOB) is expressed in the mitochondrial membrane and has a key role in degrading various neurologically active amines such as benzylamine, phenethylamine and dopamine with the help of Flavin adenine dinucleotide (FAD) cofactor. T...
Monoamine Oxidase Inhibitors Protein Binding Machine Learning Drug Development Monoamine Oxidase Humans Antiparkinson Agents Molecular Docking Simulation
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Machine learning based white matter models with permeability: An experimental study in cuprizone treated in-vivo mouse model of axonal demyelination.

NeuroImage Oct 6, 2020
The intra-axonal water exchange time (τ), a parameter associated with axonal permeability, could be an important biomarker for understanding and treating demyelinating pathologies such as Multiple Sclerosis. Diffusion-Weighted MRI (DW-MRI) is sensiti...
White Matter Demyelinating Diseases Diffusion Magnetic Resonance Imaging Corpus Callosum Microscopy, Electron Computer Simulation Monoamine Oxidase Inhibitors Monte Carlo Method Axons Animals Cuprizone Machine Learning Disease Models, Animal Image Processing, Computer-Assisted Permeability Mice
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Qsarna: An Online Tool for Smart Chemical Space Navigation in Drug Design.

Journal of chemical information and modeling Aug 11, 2025
Drug discovery is a lengthy and resource-intensive process that requires innovative computational techniques to expedite the transition from laboratory research to life-saving medications. Here, we introduce Qsarna, a comprehensive online platform th...
Humans Internet Drug Design Machine Learning Quantitative Structure-Activity Relationship User-Computer Interface Monoamine Oxidase Molecular Docking Simulation Monoamine Oxidase Inhibitors
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