AIMC Topic: Protein Kinase Inhibitors

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In silico analysis of atrial fibrillation and hypertension mechanism of action secondary to ibrutinib/acalabrutinib in chronic lymphocytic leukemia.

Scientific reports Jul 31, 2025
Ibrutinib and acalabrutinib are first- and next-generation Bruton Tyrosine Kinase inhibitors (BTKi), respectively, approved for chronic lymphocytic leukemia (CLL). Ibrutinib has been associated with cardiovascular events, including atrial fibrillatio...
Humans Computer Simulation Leukemia, Lymphocytic, Chronic, B-Cell Antineoplastic Combined Chemotherapy Protocols Protein Kinase Inhibitors Agammaglobulinaemia Tyrosine Kinase Adenine Benzamides Hypertension Pyrazines Atrial Fibrillation Piperidines
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Sequence-based virtual screening using transformers.

Nature communications Jul 28, 2025
Protein-ligand interactions play central roles in myriad biological processes and are of key importance in drug design. Deep learning approaches are becoming cost-effective alternatives to high-throughput experimental methods for ligand identificatio...
Drug Design ErbB Receptors Protein Kinase Inhibitors Deep Learning Proto-Oncogene Proteins c-abl Humans Protein Binding Drug Evaluation, Preclinical Amino Acid Sequence Ligands Protein Conformation
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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...
Humans Machine Learning Alzheimer Disease Protein Kinase Inhibitors Glycogen Synthase Kinase 3 beta Molecular Docking Simulation Deep Learning Biological Products
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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 Small Molecule Libraries Machine Learning Drug Discovery Mass Spectrometry High-Throughput Screening Assays
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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.
Tumor Suppressor Protein p53 ErbB Receptors Protein Kinase Inhibitors Carcinoma, Non-Small-Cell Lung Mutation Drug Resistance, Neoplasm Aged Adult Male Middle Aged Deep Learning China Lung Neoplasms Humans Retrospective Studies Tomography, X-Ray Computed Female
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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 Female Phosphatidylinositol 3-Kinases Humans Breast Neoplasms Molecular Dynamics Simulation Machine Learning Molecular Docking Simulation Receptor, ErbB-2 Class I Phosphatidylinositol 3-Kinases Quantitative Structure-Activity Relationship
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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...
Protein Kinase Inhibitors Adenine Antineoplastic Agents Apoptosis Deep Learning Xenograft Model Antitumor Assays Humans Genomics Cell Line, Tumor Piperidines Animals Gene Expression Regulation, Neoplastic Mice Drug Resistance, Neoplasm Neoplasms Cell Proliferation
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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...
Male Flow Cytometry Protein Kinase Inhibitors Fusion Proteins, bcr-abl Leukemia, Myelogenous, Chronic, BCR-ABL Positive Artificial Intelligence Machine Learning Algorithms Female Humans
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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...
Humans Machine Learning Protein Kinase Inhibitors Glycogen Synthase Kinase 3 beta Molecular Docking Simulation Neurodegenerative Diseases Molecular Dynamics Simulation
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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...
Deep Learning Aged Humans Immune Checkpoint Inhibitors Antineoplastic Combined Chemotherapy Protocols Retrospective Studies Adult Liver Neoplasms Female Male Carcinoma, Hepatocellular Protein Kinase Inhibitors Middle Aged Infusions, Intra-Arterial
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