Protein Kinase Inhibitors

Efficacy and safety of first-line CDK4/6 inhibitors plus AI therapy for patients with HR +/HER2- advanced breast cancer: a network meta-analysis.

BMC cancer 40340824

BACKGROUND: CDK4/6 inhibitors plus aromatase inhibitors (AI) significantly improve the therapeutic effect of initial treatment for HR + /HER2- advanced breast cancer. However, there is a lack of head-to-head randomized controlled trials involving the...

Aminopyridines Antineoplastic Combined Chemotherapy Protocols Aromatase Inhibitors Benzimidazoles Breast Neoplasms Cyclin-Dependent Kinase 4 Cyclin-Dependent Kinase 6 Female Humans Network Meta-Analysis as Topic Progression-Free Survival Protein Kinase Inhibitors Purines Randomized Controlled Trials as Topic Receptor, ErbB-2 Receptors, Estrogen Receptors, Progesterone Treatment Outcome

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In silico discovery of novel compounds for FAK activation using virtual screening, AI-based prediction, and molecular dynamics.

Computational biology and chemistry 40157227

Focal Adhesion Kinase (FAK) is a non-receptor tyrosine kinase that plays a crucial role in cell proliferation, migration, and signal transduction. FAK is overexpressed in metastatic and advanced-stage cancers, where it is considered a key kinase in c...

Artificial Intelligence Drug Discovery Drug Evaluation, Preclinical Focal Adhesion Protein-Tyrosine Kinases Humans Molecular Docking Simulation Molecular Dynamics Simulation Molecular Structure Protein Kinase Inhibitors

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Ontology-driven identification of inconsistencies in clinical data: A case study in lung cancer phenotyping.

Journal of biomedical informatics 40122479

OBJECTIVE: To illustrate the use of an ontology in evaluating data quality in the medical field, focusing on phenotyping lung cancers.

Anaplastic Lymphoma Kinase Biological Ontologies Data Accuracy Data Warehousing ErbB Receptors Humans Lung Neoplasms Mutation Phenotype Protein Kinase Inhibitors

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Artificial intelligence system for predicting hand-foot skin reaction induced by vascular endothelial growth factor receptor inhibitors.

Scientific reports 40119079

Hand-foot skin reaction (HFSR) is a common adverse effect of vascular endothelial growth factor receptor (VEGFR) inhibitors that significantly impacts patients' quality of life. Prevention and management of HFSR require individualized approaches, but...

Adult Aged Artificial Intelligence Female Hand-Foot Syndrome Humans Male Middle Aged Protein Kinase Inhibitors Receptors, Vascular Endothelial Growth Factor Risk Factors

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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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Insights into phosphorylation-induced influences on conformations and inhibitor binding of CDK6 through GaMD trajectory-based deep learning.

Physical chemistry chemical physics : PCCP 40072875

The phosphorylation of residue T177 produces a significant effect on the conformational dynamics of CDK6. Gaussian accelerated molecular dynamics (GaMD) simulations followed by deep learning (DL) are applied to explore the molecular mechanism of the ...

Cyclin-Dependent Kinase 6 Deep Learning Humans Molecular Dynamics Simulation Phosphorylation Protein Binding Protein Conformation Protein Kinase Inhibitors Thermodynamics

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Deep learning radiopathomics predicts targeted therapy sensitivity in EGFR-mutant lung adenocarcinoma.

Journal of translational medicine 40301933

BACKGROUND: Ttyrosine kinase inhibitors (TKIs) represent the standard first-line treatment for patients with epidermal growth factor receptor (EGFR)-mutant lung adenocarcinoma. However, not all patients with EGFR mutations respond to TKIs. This study...

Adenocarcinoma of Lung Aged Deep Learning ErbB Receptors Female Humans Lung Neoplasms Male Middle Aged Molecular Targeted Therapy Mutation Protein Kinase Inhibitors Retrospective Studies Tomography, X-Ray Computed

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Discovery and Characterization of Novel Receptor-Interacting Protein Kinase 1 Inhibitors Using Deep Learning and Virtual Screening.

ACS chemical neuroscience 40181215

Receptor-interacting protein kinase 1 (RIPK1) serves as a critical mediator of cell necroptosis and represents a promising therapeutic target for various human neurodegenerative diseases and inflammatory diseases. Nonetheless, the RIPK1 inhibitors cu...

Deep Learning Drug Discovery Drug Evaluation, Preclinical HT29 Cells Humans Molecular Docking Simulation Necroptosis Protein Kinase Inhibitors Receptor-Interacting Protein Serine-Threonine Kinases

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A Specialized and Enhanced Deep Generation Model for Active Molecular Design Targeting Kinases Guided by Affinity Prediction Models and Reinforcement Learning.

Journal of chemical information and modeling 40175286

Kinases are critical regulators in numerous cellular processes, and their dysregulation is linked to various diseases, including cancer. Thus, protein kinases have emerged as major drug targets at present, with approximately a quarter to a third of g...

Deep Learning Drug Design Models, Molecular Protein Kinase Inhibitors Protein Kinases

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Can Deep Learning Blind Docking Methods be Used to Predict Allosteric Compounds?

Journal of chemical information and modeling 40167386

Allosteric compounds offer an alternative mode of inhibition to orthosteric compounds with opportunities for selectivity and noncompetition. Structure-based drug design (SBDD) of allosteric compounds introduces complications compared to their orthost...

Allosteric Regulation Cyclin-Dependent Kinase 2 Deep Learning Drug Design Ligands Molecular Docking Simulation Protein Conformation Protein Kinase Inhibitors

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AI Medical Compendium Topic

Explore the latest research on artificial intelligence and machine learning in medicine.

Efficacy and safety of first-line CDK4/6 inhibitors plus AI therapy for patients with HR +/HER2- advanced breast cancer: a network meta-analysis.

In silico discovery of novel compounds for FAK activation using virtual screening, AI-based prediction, and molecular dynamics.

Ontology-driven identification of inconsistencies in clinical data: A case study in lung cancer phenotyping.

Artificial intelligence system for predicting hand-foot skin reaction induced by vascular endothelial growth factor receptor inhibitors.

Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation.

Insights into phosphorylation-induced influences on conformations and inhibitor binding of CDK6 through GaMD trajectory-based deep learning.

Deep learning radiopathomics predicts targeted therapy sensitivity in EGFR-mutant lung adenocarcinoma.

Discovery and Characterization of Novel Receptor-Interacting Protein Kinase 1 Inhibitors Using Deep Learning and Virtual Screening.

A Specialized and Enhanced Deep Generation Model for Active Molecular Design Targeting Kinases Guided by Affinity Prediction Models and Reinforcement Learning.

Can Deep Learning Blind Docking Methods be Used to Predict Allosteric Compounds?

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