AIMC Topic: Protein Kinase Inhibitors

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Integrated machine learning and deep learning-based virtual screening framework identifies novel natural GSK-3β inhibitors for Alzheimer's disease.

Journal of computer-aided molecular design Jul 16, 2025
Alzheimer's disease (AD) is a progressive neurodegenerative disorder lacking effective therapies. Glycogen synthase kinase-3β (GSK-3β), a key regulator of Aβ aggregation and Tau hyperphosphorylation, has emerged as a promising therapeutic target. Her...
Deep Learning Biological Products Alzheimer Disease Protein Kinase Inhibitors Humans Machine Learning Molecular Docking Simulation Glycogen Synthase Kinase 3 beta
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Machine Learning-Assisted Iterative Screening for Efficient Detection of Drug Discovery Starting Points.

Journal of medicinal chemistry Jul 14, 2025
High-throughput screening (HTS) remains central to small molecule lead discovery, but increasing assay complexity challenges the screening of large compound libraries. While retrospective studies have assessed active-learning-guided screening, extens...
Humans Protein Kinase Inhibitors Machine Learning Mass Spectrometry Drug Discovery High-Throughput Screening Assays Small Molecule Libraries
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Integrating machine learning with in silico studies and Quantum Chemistry: Exploring novel compounds through multiscale screening targeting the CDK2 enzyme.

Computers in biology and medicine Jul 10, 2025
Cyclin-dependent kinase 2 (CDK2) modulates the progression of the cell cycle, and its dysregulation results in unchecked cellular proliferation, establishing it as a pivotal target in oncological therapies. We implemented a comprehensive screening pi...
Molecular Docking Simulation Humans Molecular Dynamics Simulation Machine Learning Protein Kinase Inhibitors Cyclin-Dependent Kinase 2
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Non-invasive identification of TKI-resistant NSCLC: a multi-model AI approach for predicting EGFR/TP53 co-mutations.

BMC pulmonary medicine Jul 10, 2025
OBJECTIVES: To investigate the value of multi-model based on preoperative CT scans in predicting EGFR/TP53 co-mutation status.
Humans Retrospective Studies Tomography, X-Ray Computed Female Middle Aged Deep Learning China Lung Neoplasms Aged Adult Male Tumor Suppressor Protein p53 ErbB Receptors Protein Kinase Inhibitors Carcinoma, Non-Small-Cell Lung Mutation Drug Resistance, Neoplasm
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A computational study of cardiac glycosides from Vernonia amygdalina as PI3K inhibitors for targeting HER2 positive breast cancer.

Journal of computer-aided molecular design Jul 6, 2025
The PI3K/Akt pathway plays a crucial role in regulating a broad network of proteins involved in the proliferation of HER2-positive breast cancer. The ethyl acetate fraction of Vernonia amygdalina, which contains cardiac glycosides, has been shown to ...
Protein Kinase Inhibitors Phosphoinositide-3 Kinase Inhibitors Cardiac Glycosides Breast Neoplasms Molecular Docking Simulation Class I Phosphatidylinositol 3-Kinases Receptor, ErbB-2 Quantitative Structure-Activity Relationship Phosphatidylinositol 3-Kinases Molecular Dynamics Simulation Humans Machine Learning Female
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Deep learning-driven drug response prediction and mechanistic insights in cancer genomics.

Scientific reports Jul 1, 2025
In the field of cancer therapy, the diversity and heterogeneity of cancer genomes in clinical patients complicate and challenge the effective use of non-targeted drugs, as these drugs often fail to address specific genetic events. Recent advancements...
Cell Proliferation Apoptosis Xenograft Model Antitumor Assays Protein Kinase Inhibitors Adenine Piperidines Drug Resistance, Neoplasm Mice Genomics Gene Expression Regulation, Neoplastic Antineoplastic Agents Deep Learning Cell Line, Tumor Humans Animals Neoplasms
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Artificial intelligence-driven label-free detection of chronic myeloid leukemia cells using ghost cytometry.

Scientific reports Jul 1, 2025
Early diagnosis and treatment initiation of chronic myeloid leukemia (CML) are considered to increase the rate of deep molecular response. However, the early diagnosis of CML is challenging due to the absence of clinical symptoms and peripheral blood...
Protein Kinase Inhibitors Algorithms Humans Male Fusion Proteins, bcr-abl Female Artificial Intelligence Leukemia, Myelogenous, Chronic, BCR-ABL Positive Flow Cytometry Machine Learning
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Integrative machine learning and molecular simulation approaches identify GSK3β inhibitors for neurodegenerative disease therapy.

Scientific reports Jul 1, 2025
Neurodegenerative diseases (NDDs), including Alzheimer's disease (AD) and Parkinson's disease (PD), are a growing global health concern, especially among the elderly, posing significant challenges to well-being and survival. GSK3β, a serine/threonine...
Molecular Dynamics Simulation Protein Kinase Inhibitors Glycogen Synthase Kinase 3 beta Molecular Docking Simulation Neurodegenerative Diseases Humans Machine Learning
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Histopathologic deep learning model for predicting tumor response to hepatic arterial infusion chemotherapy plus TKIs and ICIs in large hepatocellular carcinoma.

Cancer imaging : the official publication of the International Cancer Imaging Society Jun 6, 2025
BACKGROUND: While triplet therapy (HTI), which combines hepatic arterial infusion chemotherapy (HAIC) with tyrosine kinase inhibitors and immune checkpoint inhibitors, is widely used in the treatment of large hepatocellular carcinoma (HCC), there are...
Infusions, Intra-Arterial Middle Aged Deep Learning Humans Aged Antineoplastic Combined Chemotherapy Protocols Carcinoma, Hepatocellular Liver Neoplasms Retrospective Studies Adult Immune Checkpoint Inhibitors Protein Kinase Inhibitors Female Male
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Improving Covalent and Noncovalent Molecule Generation via Reinforcement Learning with Functional Fragments.

Journal of chemical information and modeling Jun 5, 2025
Small-molecule drugs play a critical role in cancer therapy by selectively targeting key signaling pathways that drive tumor growth. While deep learning models have advanced drug discovery, there remains a lack of generative frameworks for covalent ...
Drug Design Deep Learning Molecular Dynamics Simulation Small Molecule Libraries ErbB Receptors Ligands Protein Kinase Inhibitors Humans Agammaglobulinaemia Tyrosine Kinase Molecular Docking Simulation
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