AIMC Topic: Polypharmacology

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Exploration of the mechanism of traditional Chinese medicine by AI approach using unsupervised machine learning for cellular functional similarity of compounds in heterogeneous networks, XiaoErFuPi granules as an example.

Pharmacological research Jul 17, 2020
'Polypharmacology' is usually used to describe the network-wide effect of a single compound, but traditional Chinese medicine (TCM) has a polypharmacological effect naturally based on the 'multi-components, multi-targets and multi-pathways' principle...
Proteomics Proteome Systems Biology Duodenum Rats, Sprague-Dawley Cluster Analysis Signal Transduction Medicine, Chinese Traditional Gene Expression Profiling Transcriptome Protein Interaction Maps Gene Regulatory Networks Animals Male Humans Molecular Structure Drugs, Chinese Herbal Unsupervised Machine Learning Polypharmacology Structure-Activity Relationship Dyspepsia
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Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation.

Journal of medicinal chemistry Aug 15, 2019
The kinome-wide virtual profiling of small molecules with high-dimensional structure-activity data is a challenging task in drug discovery. Here, we present a virtual profiling model against a panel of 391 kinases based on large-scale bioactivity dat...
Datasets as Topic Databases, Chemical Protein Kinase Inhibitors Polypharmacology Deep Learning Drug Discovery Protein Kinases
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Targeting HIV/HCV Coinfection Using a Machine Learning-Based Multiple Quantitative Structure-Activity Relationships (Multiple QSAR) Method.

International journal of molecular sciences Jul 22, 2019
Human immunodeficiency virus type-1 and hepatitis C virus (HIV/HCV) coinfection occurs when a patient is simultaneously infected with both human immunodeficiency virus type-1 (HIV-1) and hepatitis C virus (HCV), which is common today in certain popul...
HIV-1 Molecular Conformation Quantitative Structure-Activity Relationship Databases, Pharmaceutical Hepacivirus Hepatitis C Molecular Structure Bayes Theorem Drug Discovery HIV Infections Polypharmacology Machine Learning Algorithms Protein Binding Models, Molecular Humans Anti-HIV Agents Antiviral Agents
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Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning.

Journal of chemical information and modeling Dec 31, 2018
Here we report PPB2 as a target prediction tool assigning targets to a query molecule based on ChEMBL data. PPB2 computes ligand similarities using molecular fingerprints encoding composition (MQN), molecular shape and pharmacophores (Xfp), and subst...
TRPV Cation Channels Polypharmacology Software Machine Learning Databases, Chemical Drug Discovery
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Multi-Target Drug Design in Alzheimer's Disease Treatment: Emerging Technologies, Advantages, Challenges, and Limitations.

Pharmacology research & perspectives Aug 1, 2025
Alzheimer's disease (AD) is a complex and multifactorial neurodegenerative disorder, recognized as the most prevalent form of dementia. It is characterized by multiple pathological processes, including amyloid-beta accumulation, neurofibrillary tangl...
Drug Delivery Systems Animals Machine Learning Blood-Brain Barrier Humans Nanomedicine Artificial Intelligence Polypharmacology Drug Design Alzheimer Disease
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