AIMC Topic: Protein Kinase Inhibitors

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In Silico Insights: QSAR Modeling of TBK1 Kinase Inhibitors for Enhanced Drug Discovery.

Journal of chemical information and modeling Sep 17, 2024
TBK1, or TANK-binding kinase 1, is an enzyme that functions as a serine/threonine protein kinase. It plays a crucial role in various cellular processes, including the innate immune response to viruses, cell proliferation, apoptosis, autophagy, and an...
Protein Serine-Threonine Kinases Models, Molecular Quantitative Structure-Activity Relationship Machine Learning Computer Simulation Drug Discovery Protein Kinase Inhibitors Humans
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Kinase Drug Discovery: Impact of Open Science and Artificial Intelligence.

Molecular pharmaceutics Sep 6, 2024
Given their central role in signal transduction, protein kinases (PKs) were first implicated in cancer development, caused by aberrant intracellular signaling events. Since then, PKs have become major targets in different therapeutic areas. The prefe...
Drug Discovery Humans Signal Transduction Protein Kinases Artificial Intelligence Protein Kinase Inhibitors
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Leveraging multiple data types for improved compound-kinase bioactivity prediction.

Nature communications Aug 31, 2024
Machine learning provides efficient ways to map compound-kinase interactions. However, diverse bioactivity data types, including single-dose and multi-dose-response assay results, present challenges. Traditional models utilize only multi-dose data, o...
Humans Protein Kinase Inhibitors Algorithms Machine Learning Phosphotransferases Drug Discovery Dose-Response Relationship, Drug
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Machine learning prediction and explanatory models of serious infections in patients with rheumatoid arthritis treated with tofacitinib.

Arthritis research & therapy Aug 27, 2024
BACKGROUND: Patients with rheumatoid arthritis (RA) have an increased risk of developing serious infections (SIs) vs. individuals without RA; efforts to predict SIs in this patient group are ongoing. We assessed the ability of different machine learn...
Pyrroles Infections Protein Kinase Inhibitors Pyrimidines Humans Piperidines Antirheumatic Agents Clinical Trials as Topic Adult Machine Learning Male Middle Aged Female Arthritis, Rheumatoid Aged
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Using machine learning to dissect host kinases required for Leishmania internalization and development.

Molecular and biochemical parasitology Aug 22, 2024
The Leishmania life cycle alternates between promastigotes, found in the sandfly, and amastigotes, found in mammals. When an infected sandfly bites a host, promastigotes are engulfed by phagocytes (i.e., neutrophils, dendritic cells, and macrophages)...
Leishmania mexicana Host-Parasite Interactions Proto-Oncogene Proteins c-abl Machine Learning src-Family Kinases Receptors, IgG Macrophages Leishmaniasis Animals Humans Leishmania Mice Phagocytosis Protein-Tyrosine Kinases 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 Aug 17, 2024
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...
Phosphatidylinositol 3-Kinases Molecular Dynamics Simulation Ligands Antineoplastic Agents Protein Binding Models, Molecular Protein Kinase Inhibitors Phosphoinositide-3 Kinase Inhibitors Class Ib Phosphatidylinositol 3-Kinase Humans Machine Learning Neoplasms Molecular Docking Simulation Drug Design
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Identification of mycobacterial Thymidylate kinase inhibitors: a comprehensive pharmacophore, machine learning, molecular docking, and molecular dynamics simulation studies.

Molecular diversity Aug 16, 2024
Thymidylate kinase (TMK) is a pivotal enzyme in Mycobacterium tuberculosis (Mtb), crucial for phosphorylating thymidine monophosphate (dTMP) to thymidine diphosphate (dTDP), thereby playing a critical role in DNA biosynthesis. Dysregulation or inhibi...
Machine Learning Molecular Docking Simulation Protein Binding Antitubercular Agents Protein Kinase Inhibitors Molecular Dynamics Simulation Nucleoside-Phosphate Kinase Mycobacterium tuberculosis Pharmacophore Enzyme Inhibitors
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Discovery of novel ULK1 inhibitors through machine learning-guided virtual screening and biological evaluation.

Future medicinal chemistry Aug 15, 2024
Build a virtual screening model for ULK1 inhibitors based on artificial intelligence. Build machine learning and deep learning classification models and combine molecular docking and biological evaluation to screen ULK1 inhibitors from 13 million co...
Drug Discovery Drug Evaluation, Preclinical Humans Autophagy-Related Protein-1 Homolog Protein Kinase Inhibitors Molecular Structure Machine Learning Intracellular Signaling Peptides and Proteins Molecular Dynamics Simulation Molecular Docking Simulation
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E-pharmacophore and deep learning based high throughput virtual screening for identification of CDPK1 inhibitors of Cryptosporidium parvum.

Computational biology and chemistry Aug 13, 2024
Cryptosporidiosis, a prevalent gastrointestinal illness worldwide, is caused by the protozoan parasite Cryptosporidium parvum. Calcium-dependent protein kinase 1 (CpCDPK1), crucial for the parasite's life cycle, serves as a promising drug target due ...
Molecular Docking Simulation Deep Learning Molecular Structure Drug Evaluation, Preclinical Protein Kinases Cryptosporidium parvum High-Throughput Screening Assays Pharmacophore Antiprotozoal Agents Protein Kinase Inhibitors
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Machine Learning Prediction of On/Off Target-driven Clinical Adverse Events.

Pharmaceutical research Aug 2, 2024
OBJECTIVE: Currently, 90% of clinical drug development fails, where 30% of these failures are due to clinical toxicity. The current extensive animal toxicity studies are not predictive of clinical adverse events (AEs) at clinical doses, while current...
Humans Drug Development Protein Kinase Inhibitors Machine Learning Animals Drug-Related Side Effects and Adverse Reactions
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