AIMC Topic: Protein 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 Apr 2, 2025
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...
Models, Molecular Protein Kinases Protein Kinase Inhibitors Drug Design Deep Learning
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Docking-Informed Machine Learning for Kinome-wide Affinity Prediction.

Journal of chemical information and modeling Dec 10, 2024
Kinase inhibitors are an important class of anticancer drugs, with 80 inhibitors clinically approved and >100 in active clinical testing. Most bind competitively in the ATP-binding site, leading to challenges with selectivity for a specific kinase, r...
Protein Conformation Protein Kinase Inhibitors Binding Sites Protein Binding Protein Kinases Machine Learning Molecular Docking Simulation Humans
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The Development and Application of KinomePro-DL: A Deep Learning Based Online Small Molecule Kinome Selectivity Profiling Prediction Platform.

Journal of chemical information and modeling Sep 25, 2024
Characterizing the kinome selectivity profiles of kinase inhibitors is essential in the early stages of novel small-molecule drug discovery. This characterization is critical for interpreting potential adverse events caused by off-target polypharmaco...
Humans Protein Kinases Protein Kinase Inhibitors Small Molecule Libraries Drug Discovery Deep Learning
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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...
Protein Kinases Protein Kinase Inhibitors Drug Discovery Signal Transduction Humans Artificial Intelligence
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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 ...
High-Throughput Screening Assays Antiprotozoal Agents Cryptosporidium parvum Pharmacophore Protein Kinase Inhibitors Drug Evaluation, Preclinical Protein Kinases Deep Learning Molecular Structure Molecular Docking Simulation
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CNN-BLSTM based deep learning framework for eukaryotic kinome classification: An explainability based approach.

Computational biology and chemistry Aug 8, 2024
Classification of protein families from their sequences is an enduring task in Proteomics and related studies. Numerous deep-learning models have been moulded to tackle this challenge, but due to the black-box character, they still fall short in reli...
Protein Kinases Eukaryota Algorithms 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...
Protein Kinases Protein Kinase Inhibitors Small Molecule Libraries Substrate Specificity Proteins Humans Amino Acid Sequence Machine Learning Protein Binding Deep Learning 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 ...
Neural Networks, Computer Ligands Protein Conformation Phosphotransferases Protein Binding Protein Kinase Inhibitors Machine Learning Drug Discovery Protein Kinases Molecular Docking Simulation
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PINK1 dominated mitochondria associated genes signature predicts abdominal aortic aneurysm with metabolic syndrome.

Biochimica et biophysica acta. Molecular basis of disease Oct 30, 2023
Abdominal aortic aneurysm (AAA) is typically asymptomatic but a devastating cardiovascular disorder, with overall mortality exceeding 80 % once it ruptures. Some patients with AAA may also have comorbid metabolic syndrome (MS), suggesting a potential...
Lipopolysaccharides Mice Humans Metabolic Syndrome Aortic Aneurysm, Abdominal Animals Protein Kinases Mitochondria
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Identification of key genes in spontaneous cerebral hemorrhage and prevention of disease damage: LASSO and SVM regression.

Preventive medicine Jul 18, 2023
Prevention is more important than treatment, and the incidence of intracerebral hemorrhage can be effectively reduced by intervening on the risk factors of intracerebral hemorrhage. By studying the risk factors of spontaneous intracerebral hemorrhage...
Support Vector Machine Cerebral Hemorrhage Biomarkers Risk Factors Humans Protein Kinases Repressor Proteins
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