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Phosphoinositide-3 Kinase Inhibitors

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Modulatory role of garlicin in migration and invasion of intrahepatic cholangiocarcinoma via PI3K/AKT pathway.

International journal of clinical and experimental pathology 26823715
Increasing evidences have indicated the role of garlicin in inhibiting the progression of various tumors including glioma, pulmonary carcinoma and pancreatic carcinoma, via mediating cell apoptosis or cell cycle. The regulatory effect and related mol...
Allyl Compounds Antineoplastic Agents, Phytogenic Bile Duct Neoplasms Cell Line, Tumor Cell Movement Cell Proliferation Cholangiocarcinoma Disulfides Dose-Response Relationship, Drug Humans Neoplasm Invasiveness Phosphatidylinositol 3-Kinase Phosphoinositide-3 Kinase Inhibitors Phosphorylation Protein Kinase Inhibitors Proto-Oncogene Proteins c-akt Signal Transduction
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A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.

Molecular diversity 34160714
Nowadays, more and more attention has been attracted to develop selective PI3Kγ inhibitors, but the unique structural features of PI3Kγ protein make it a very big challenge. In the present study, a virtual screening strategy based on machine learning...
Binding Sites Class Ib Phosphatidylinositol 3-Kinase Databases, Pharmaceutical Drug Discovery Ligands Machine Learning Models, Molecular Molecular Conformation Molecular Docking Simulation Molecular Dynamics Simulation Molecular Structure Phosphoinositide-3 Kinase Inhibitors Protein Binding ROC Curve Structure-Activity Relationship
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A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors.

Molecular diversity 38305819
Phosphoinositide 3-kinase alpha (PI3Kα) is one of the most frequently dysregulated kinases known for their pivotal role in many oncogenic diseases. While the side effects linked to existing drugs against PI3Kα-induced cancers provide an avenue for fu...
Class I Phosphatidylinositol 3-Kinases Deep Learning Drug Design Humans Ligands Molecular Docking Simulation Phosphatidylinositol 3-Kinases Phosphoinositide-3 Kinase Inhibitors Protein Binding Protein Kinase Inhibitors
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Chemical analogue based drug design for cancer treatment targeting PI3K: integrating machine learning and molecular modeling.

Molecular diversity 39154146
Cancer is a generic term for a group of disorders defined by uncontrolled cell growth and the potential to invade or spread to other parts of the body. Gene and epigenetic alterations disrupt normal cellular control, leading to abnormal cell prolifer...
Antineoplastic Agents Class Ib Phosphatidylinositol 3-Kinase Drug Design Humans Ligands Machine Learning Models, Molecular Molecular Docking Simulation Molecular Dynamics Simulation Neoplasms Phosphatidylinositol 3-Kinases Phosphoinositide-3 Kinase Inhibitors Protein Binding Protein Kinase Inhibitors
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Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation.

Journal of molecular graphics & modelling 40112531
PI3KC2α is a lipid kinase associated with cancer metastasis and thrombosis. In this study, we present a novel computational workflow integrating structure-based pharmacophore modeling, machine learning (ML), and molecular dynamics (MD) simulations to...
Drug Discovery Humans Ligands Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Pharmacophore Phosphatidylinositol 3-Kinases Phosphoinositide-3 Kinase Inhibitors Protein Binding Protein Kinase Inhibitors
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