AIMC Topic: Agammaglobulinaemia Tyrosine Kinase

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Improving Covalent and Noncovalent Molecule Generation via Reinforcement Learning with Functional Fragments.

Journal of chemical information and modeling Jun 5, 2025
Small-molecule drugs play a critical role in cancer therapy by selectively targeting key signaling pathways that drive tumor growth. While deep learning models have advanced drug discovery, there remains a lack of generative frameworks for covalent ...
Drug Design Deep Learning Molecular Dynamics Simulation Humans Molecular Docking Simulation Protein Kinase Inhibitors Agammaglobulinaemia Tyrosine Kinase Small Molecule Libraries Ligands ErbB Receptors
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Integrating machine learning algorithms and single-cell analysis to identify gut microbiota-related macrophage biomarkers in atherosclerotic plaques.

Frontiers in cellular and infection microbiology Apr 23, 2024
OBJECTIVE: The relationship between macrophages and the gut microbiota in patients with atherosclerosis remains poorly defined, and effective biological markers are lacking. This study aims to elucidate the interplay between gut microbial communities...
Receptors, CCR1 CD68 Molecule Antigens, Differentiation, Myelomonocytic Interferon Regulatory Factors Gastrointestinal Microbiome Antigens, CD Plaque, Atherosclerotic Agammaglobulinaemia Tyrosine Kinase Machine Learning Atherosclerosis Algorithms Humans Gene Expression Profiling Single-Cell Analysis Gene Regulatory Networks Macrophages Biomarkers
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Machine learning-based classification models for non-covalent Bruton's tyrosine kinase inhibitors: predictive ability and interpretability.

Molecular diversity Jul 21, 2023
In this study, we built classification models using machine learning techniques to predict the bioactivity of non-covalent inhibitors of Bruton's tyrosine kinase (BTK) and to provide interpretable and transparent explanations for these predictions. T...
Humans Agammaglobulinaemia Tyrosine Kinase Tyrosine Kinase Inhibitors Algorithms Neural Networks, Computer Support Vector Machine Machine Learning Protein Kinase Inhibitors
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Bayesian machine learning to discover Bruton's tyrosine kinase inhibitors.

Chemical biology & drug design Aug 18, 2020
Bruton's tyrosine kinase (BTK) has a crucial role in multiple cell signaling pathways including B-cell antigen receptor (BCR) and Fc receptor (FcR) signaling cascades, which has attracted much attention to find BTK inhibitors to treat autoimmune dise...
Bayes Theorem Molecular Dynamics Simulation Agammaglobulinaemia Tyrosine Kinase Protein Kinase Inhibitors Machine Learning Reproducibility of Results Molecular Docking Simulation Humans
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Design, synthesis and biological evaluation of 7H-pyrrolo[2,3-d]pyrimidin-4-amine derivatives as selective Btk inhibitors with improved pharmacokinetic properties for the treatment of rheumatoid arthritis.

European journal of medicinal chemistry Dec 28, 2017
Bruton's tyrosine kinase (Btk) is a Tec family kinase with a well-defined role in the B cell receptor (BCR) and Fcγ receptor (FcR) signaling pathways, which makes it a uniquely attractive target for the treatment of autoimmune diseases, such as rheum...
Pyrroles Models, Molecular Rats Pyrimidines Microsomes, Liver Agammaglobulinaemia Tyrosine Kinase Drug Design Protein Kinase Inhibitors Protein-Tyrosine Kinases Haplorhini Molecular Structure Mice Structure-Activity Relationship Humans Dogs Arthritis, Rheumatoid Dose-Response Relationship, Drug Animals Rats, Sprague-Dawley Cell Line Cell Proliferation
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Protein Profiles Predict Treatment Responses to the PI3K Inhibitor Umbralisib in Patients with Chronic Lymphocytic Leukemia.

Clinical cancer research : an official journal of the American Association for Cancer Research May 15, 2025
PURPOSE: The management of chronic lymphocytic leukemia (CLL) has significantly improved with targeted therapies. However, many patients experience a suboptimal response. To optimally select the best therapy, predictive biomarkers are necessary. In t...
Humans Aged, 80 and over Biomarkers, Tumor Leukemia, Lymphocytic, Chronic, B-Cell Female Aged Phosphatidylinositol 3-Kinases Protein Kinase Inhibitors Benzamides Phosphoinositide-3 Kinase Inhibitors Agammaglobulinaemia Tyrosine Kinase Antineoplastic Combined Chemotherapy Protocols Treatment Outcome Pyrazines Male Middle Aged
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