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Network Pharmacology

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Combining network pharmacology, machine learning, molecular docking and molecular dynamic to explore the mechanism of Chufeng Qingpi decoction in treating schistosomiasis.

Frontiers in cellular and infection microbiology
BACKGROUND: Although the Chufeng Qingpi Decoction (CQD) has demonstrated clinical effectiveness in the treatment of schistosomiasis, the precise active components and the underlying mechanisms of its therapeutic action remain elusive. To achieve a pr...

Novel drug discovery: Advancing Alzheimer's therapy through machine learning and network pharmacology.

European journal of pharmacology
Alzheimer's disease (AD), marked by tau tangles and amyloid-beta plaques, leads to cognitive decline. Despite extensive research, its complex etiology remains elusive, necessitating new treatments. This study utilized machine learning (ML) to analyze...

MSH-DTI: multi-graph convolution with self-supervised embedding and heterogeneous aggregation for drug-target interaction prediction.

BMC bioinformatics
BACKGROUND: The rise of network pharmacology has led to the widespread use of network-based computational methods in predicting drug target interaction (DTI). However, existing DTI prediction models typically rely on a limited amount of data to extra...

Unveiling key drivers of hepatocellular carcinoma: a synergistic approach with network pharmacology, machine learning-driven ligand discovery and dynamic simulations.

SAR and QSAR in environmental research
Hepatocellular carcinoma (HCC) ranks fourth in cancer-related mortality worldwide. This study aims to uncover the genes and pathways involved in HCC through network pharmacology (NP) and to discover potential drugs via machine learning (ML)-based lig...

AlzyFinder: A Machine-Learning-Driven Platform for Ligand-Based Virtual Screening and Network Pharmacology.

Journal of chemical information and modeling
Alzheimer's disease (AD), a prevalent neurodegenerative disorder, presents significant challenges in drug development due to its multifactorial nature and complex pathophysiology. The AlzyFinder Platform, introduced in this study, addresses these cha...

Deciphering the Pharmacological Potential of Kouqiangjie Formula for the Treatment of Diabetic Periodontitis Based on Network Pharmacology, Machine Learning, Molecular Dynamics, and Animal Experiments.

Drug design, development and therapy
BACKGROUND: Periodontitis (PD) and type 2 diabetes mellitus (T2DM) represent interlinked global health burdens, commonly causing significant clinical complications when coincident. Therefore, managing both conditions (T2DM with periodontitis, DP) sim...

Unveiling the molecular mechanisms of Haitang-Xiaoyin Mixture in psoriasis treatment based on bioinformatics, network pharmacology, machine learning, and molecular docking verification.

Computational biology and chemistry
OBJECTIVE: Psoriasis is a common clinical skin inflammatory disease. Haitang-Xiaoyin Mixture (HXM) represents a traditional Chinese medicine formulation utilized clinically for the management of psoriasis, which can reduce the psoriasis area and seve...

Therapeutic Mechanisms of Medicine Food Homology Plants in Alzheimer's Disease: Insights from Network Pharmacology, Machine Learning, and Molecular Docking.

International journal of molecular sciences
Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by a gradual decline in cognitive function. Currently, there are no effective treatments for this condition. Medicine food homology plants have gained increasing atten...

In-silico exploring pathway and mechanism-based therapeutics for allergic rhinitis: Network pharmacology, molecular docking, ADMET, quantum chemistry and machine learning based QSAR approaches.

Computers in biology and medicine
Allergic rhinitis is a devastating health complication that interrupts the quality of daily life and significantly affects around 40 % of the population worldwide. Despite the availability of various treatment options, many patients continue to strug...

Study on the mechanism of action of the active ingredient of Calculus Bovis in the treatment of sepsis by integrating single-cell sequencing and machine learning.

Medicine
BACKGROUND: Sepsis, a complex inflammatory condition with high mortality rates, lacks effective treatments. This study explores the therapeutic mechanisms of Calculus Bovis in sepsis using network pharmacology and RNA sequencing.