AIMC Topic: Protein Kinase Inhibitors

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A meta-learning framework to mitigate negative transfer in transfer learning applicable to drug design.

Scientific reports Oct 9, 2025
Data sparseness is a major limiting factor for deep machine learning. In the natural sciences, data distributions are heterogeneous. For instance, in chemistry and early-phase drug discovery, compound and molecular property data are typically sparse ...
Drug Design Drug Discovery Deep Learning Protein Kinase Inhibitors Humans Machine Learning Algorithms Cheminformatics
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Developing a predictive QSAR model for FGFR-1 inhibitors: integrating computational and experimental validation.

Journal of computer-aided molecular design Oct 4, 2025
The traditional drug discovery process is often lengthy, costly, and characterized by a high failure rate. There is a pressing need for innovative strategies to optimize this process and improve the chances of identifying effective therapeutic candid...
HEK293 Cells Quantitative Structure-Activity Relationship Protein Kinase Inhibitors Receptor, Fibroblast Growth Factor, Type 1 MCF-7 Cells Molecular Dynamics Simulation Chlorocebus aethiops Humans Drug Discovery Antineoplastic Agents Animals Molecular Docking Simulation
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Identification of a novel Aurora B inhibitor using the AI-driven drug screening and docking-based traditional screening.

Bioorganic & medicinal chemistry Sep 27, 2025
Aurora B, a subtype of Aurora kinases that functions as a serine/threonine kinase, playing a vital role in the process of mitosis, is often overexpressed in certain tumor cells leading to tumorigenesis and progression. Therefore, the development of s...
Molecular Docking Simulation Antineoplastic Agents Cell Line, Tumor Cell Proliferation Molecular Structure Humans Protein Kinase Inhibitors Dose-Response Relationship, Drug Drug Evaluation, Preclinical Machine Learning Aurora Kinase B Drug Screening Assays, Antitumor Structure-Activity Relationship
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Enhancing accuracy of virtual kinase profiling via application of graph neural network to 3D pharmacophore ensembles.

Journal of computer-aided molecular design Sep 26, 2025
Kinase profiling is an essential step in both hit identification and selectivity evaluation. Since in vitro testing of large chemical libraries is costly and time-consuming, a computational approach can be applied to narrow down the reasonable chemic...
Pharmacophore Graph Neural Networks Models, Molecular Protein Kinase Inhibitors Small Molecule Libraries Machine Learning Humans Drug Design Neural Networks, Computer Drug Discovery
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Integrated Machine Learning and Structure-Based Virtual Screening Identify Osimertinib as a TNIK Inhibitor for Idiopathic Pulmonary Fibrosis.

Journal of chemical information and modeling Sep 25, 2025
Traf2-and Nck-interacting kinase (TNIK) has been implicated in fibrosis-associated signaling pathways and has recently emerged as a promising therapeutic target for idiopathic pulmonary fibrosis (IPF). In this study, we employed an integrated strateg...
Humans Indoles Cell Line Protein Kinase Inhibitors Molecular Dynamics Simulation Machine Learning Pyrimidines Protein Serine-Threonine Kinases Aniline Compounds Drug Evaluation, Preclinical Molecular Docking Simulation Acrylamides Idiopathic Pulmonary Fibrosis
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MOLECULE: Molecular-dynamics and Optimized deep Learning for Entropy-regularized Classification and Uncertainty-aware Ligand Evaluation.

Journal of chemical theory and computation Sep 11, 2025
Machine learning (ML) and deep learning (DL) methodologies have significantly advanced drug discovery and design in several aspects. Additionally, the integration of structure-based data has proven to successfully support and improve the models' pred...
Deep Learning Molecular Dynamics Simulation Ligands Uncertainty Protein Kinase Inhibitors Entropy Drug Discovery
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KPNA2 expression as a biomarker for immunosuppressive microenvironment predicting response to TKI and immunotherapy in metastatic renal cell carcinoma.

European journal of pharmacology Sep 3, 2025
BACKGROUND: Immunotherapy (IO) combined with tyrosine kinase inhibitors (TKI) are now first-line therapy for advanced renal cell carcinoma (RCC), though reliable predictive biomarkers remain elusive. Recent evidence demonstrates that karyopherin α2 s...
alpha Karyopherins Male Aged Middle Aged Humans Tumor Microenvironment Immunotherapy Female Biomarkers, Tumor Lymphocytes, Tumor-Infiltrating Kidney Neoplasms Protein Kinase Inhibitors Carcinoma, Renal Cell
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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...
Pyrazines Atrial Fibrillation Piperidines Leukemia, Lymphocytic, Chronic, B-Cell Humans Antineoplastic Combined Chemotherapy Protocols Benzamides Hypertension Computer Simulation Protein Kinase Inhibitors Agammaglobulinaemia Tyrosine Kinase Adenine
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Affinity prediction of inhibitor-kinase based on mixture of experts enhanced by multimodal feature semantic analysis.

International journal of biological macromolecules Jul 28, 2025
Accurate identification of inhibitor-kinase binding affinity is crucial for drug discovery. However, many deep learning models often overlook high-order feature information from biological networks and face challenges related to the cold-start proble...
Semantics Protein Kinase Inhibitors Protein Interaction Maps Protein Binding Protein Kinases Humans Drug Discovery Deep Learning
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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...
Ligands Protein Binding Protein Kinase Inhibitors Humans Protein Conformation Drug Evaluation, Preclinical Drug Design Proto-Oncogene Proteins c-abl ErbB Receptors Amino Acid Sequence Deep Learning
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