AIMC Topic: Protein Kinase Inhibitors

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Molecular docking aided machine learning for the identification of potential VEGFR inhibitors against renal cell carcinoma.

Medical oncology (Northwood, London, England) Jul 9, 2024
Renal cell carcinoma is a highly vascular tumor associated with vascular endothelial growth factor (VEGF) expression. The Vascular Endothelial Growth Factor -2 (VEGF-2) and its receptor was identified as a potential anti-cancer target, and it plays a...
Machine Learning Molecular Docking Simulation Antineoplastic Agents Humans Kidney Neoplasms Protein Kinase Inhibitors Carcinoma, Renal Cell Drug Repositioning Molecular Dynamics Simulation Vascular Endothelial Growth Factor Receptor-2
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Construction of IRAK4 inhibitor activity prediction model based on machine learning.

Molecular diversity Jul 6, 2024
Interleukin-1 receptor-associated kinase 4 (IRAK4) is a crucial serine/threonine protein kinase that belongs to the IRAK family and plays a pivotal role in Toll-like receptor (TLR) and Interleukin-1 receptor (IL-1R) signaling pathways. Due to IRAK4's...
Humans Protein Kinase Inhibitors Machine Learning Interleukin-1 Receptor-Associated Kinases Molecular Docking Simulation
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Deriving general structure-activity/selectivity relationship patterns for different subfamilies of cyclin-dependent kinase inhibitors using machine learning methods.

Scientific reports Jul 3, 2024
Cyclin-dependent kinases (CDKs) play essential roles in regulating the cell cycle and are among the most critical targets for cancer therapy and drug discovery. The primary objective of this research is to derive general structure-activity relationsh...
Structure-Activity Relationship Protein Kinase Inhibitors Cyclin-Dependent Kinases Neural Networks, Computer Humans Machine Learning Drug Discovery
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Scaffold-Hopped Compound Identification by Ligand-Based Approaches with a Prospective Affinity Test.

Journal of chemical information and modeling Jul 1, 2024
Scaffold-hopped (SH) compounds are bioactive compounds structurally different from known active compounds. Identifying SH compounds in the ligand-based approaches has been a central issue in medicinal chemistry, and various molecular representations ...
Models, Molecular Ligands Protein Kinase Inhibitors Humans Algorithms Support Vector Machine
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From Deep Learning to the Discovery of Promising VEGFR-2 Inhibitors.

ChemMedChem Jun 20, 2024
Vascular endothelial growth factor receptor 2 (VEGFR-2) stands as a prominent therapeutic target in oncology, playing a critical role in angiogenesis, tumor growth, and metastasis. FDA-approved VEGFR-2 inhibitors are associated with diverse side effe...
Drug Screening Assays, Antitumor Structure-Activity Relationship Molecular Structure Cell Line, Tumor Cell Proliferation Dose-Response Relationship, Drug Vascular Endothelial Growth Factor Receptor-2 Protein Kinase Inhibitors Humans Molecular Docking Simulation Drug Discovery Antineoplastic Agents Deep Learning
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Potential inhibitors of VEGFR1, VEGFR2, and VEGFR3 developed through Deep Learning for the treatment of Cervical Cancer.

Scientific reports Jun 10, 2024
Cervical cancer stands as a prevalent gynaecologic malignancy affecting women globally, often linked to persistent human papillomavirus infection. Biomarkers associated with cervical cancer, including VEGF-A, VEGF-B, VEGF-C, VEGF-D, and VEGF-E, show ...
Humans Female Vascular Endothelial Growth Factor Receptor-3 Vascular Endothelial Growth Factor Receptor-2 Uterine Cervical Neoplasms Vascular Endothelial Growth Factor Receptor-1 Protein Kinase Inhibitors Molecular Docking Simulation Deep Learning
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Discovery of a Novel and Potent LCK Inhibitor for Leukemia Treatment via Deep Learning and Molecular Docking.

Journal of chemical information and modeling Jun 7, 2024
The lymphocyte-specific protein tyrosine kinase (LCK) plays a crucial role in both T-cell development and activation. Dysregulation of LCK signaling has been demonstrated to drive the oncogenesis of T-cell acute lymphoblastic leukemia (T-ALL), thus p...
Lymphocyte Specific Protein Tyrosine Kinase p56(lck) Mice Cell Proliferation Protein Kinase Inhibitors Deep Learning Cell Line, Tumor Humans Animals Molecular Docking Simulation Drug Discovery Antineoplastic Agents
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Unveiling Conformational States of CDK6 Caused by Binding of Vcyclin Protein and Inhibitor by Combining Gaussian Accelerated Molecular Dynamics and Deep Learning.

Molecules (Basel, Switzerland) Jun 5, 2024
CDK6 plays a key role in the regulation of the cell cycle and is considered a crucial target for cancer therapy. In this work, conformational transitions of CDK6 were identified by using Gaussian accelerated molecular dynamics (GaMD), deep learning (...
Binding Sites Thermodynamics Normal Distribution Cyclin-Dependent Kinase 6 Molecular Dynamics Simulation Protein Conformation Protein Kinase Inhibitors Protein Binding Humans Principal Component Analysis Deep Learning
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A multimodal Transformer Network for protein-small molecule interactions enhances predictions of kinase inhibition and enzyme-substrate relationships.

PLoS computational biology May 20, 2024
The activities of most enzymes and drugs depend on interactions between proteins and small molecules. Accurate prediction of these interactions could greatly accelerate pharmaceutical and biotechnological research. Current machine learning models des...
Proteins Deep Learning Protein Kinase Inhibitors Amino Acid Sequence Humans Protein Kinases Substrate Specificity Protein Binding Machine Learning Small Molecule Libraries Computational Biology
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Guided Docking as a Data Generation Approach Facilitates Structure-Based Machine Learning on Kinases.

Journal of chemical information and modeling May 15, 2024
Drug discovery pipelines nowadays rely on machine learning models to explore and evaluate large chemical spaces. While including 3D structural information is considered beneficial, structural models are hindered by the availability of protein-ligand ...
Drug Discovery Protein Binding Protein Kinases Neural Networks, Computer Machine Learning Ligands Phosphotransferases Molecular Docking Simulation Protein Conformation Protein Kinase Inhibitors
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