AIMC Topic: Enzyme Inhibitors

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Targeting neurodegeneration: three machine learning methods for G9a inhibitors discovery using PubChem and scikit-learn.

Journal of computer-aided molecular design Aug 6, 2025
In light of the increasing interest in G9a's role in neuroscience, three machine learning (ML) models, that are time efficient and cost effective, were developed to support researchers in this area. The models are based on data provided by PubChem an...
Drug Discovery Neurodegenerative Diseases Enzyme Inhibitors Humans Machine Learning Algorithms
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Machine-Learning-Driven Discovery of -Phenylbenzenesulfonamides as a Novel Chemotype for Lactate Dehydrogenase A Inhibition with Anti-Pancreatic Cancer Activity.

Journal of medicinal chemistry Jul 11, 2025
Lactate dehydrogenase A (LDHA) is a promising target for cancer therapy due to its crucial role in aerobic glycolysis. Despite extensive efforts, the structural diversity of LDHA inhibitors remains limited. Here, we utilized machine learning techniqu...
Mice Apoptosis Pancreatic Neoplasms Antineoplastic Agents Cell Line, Tumor Enzyme Inhibitors L-Lactate Dehydrogenase Lactate Dehydrogenase 5 Structure-Activity Relationship Molecular Dynamics Simulation Sulfonamides Humans Machine Learning Animals Drug Discovery
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Machine learning-based QSAR and structure-based virtual screening guided discovery of novel mIDH1 inhibitors from natural products.

Journal of computer-aided molecular design Jul 8, 2025
Mutations in isocitrate dehydrogenase 1 (IDH1) have been widely observed in various tumors, such as gliomas and acute myeloid leukemia, and therefore has become one of the current research focal points. Therefore, it is crucial to find inhibitors tha...
Isocitrate Dehydrogenase Binding Sites Ligands Enzyme Inhibitors Quantitative Structure-Activity Relationship Protein Binding Biological Products Humans Machine Learning Molecular Docking Simulation Drug Discovery
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Atomic Ga Site Enables Photonanozymes with Specific Inhibition Modes for Primary Drug Screening.

Analytical chemistry Jun 10, 2025
Enzyme inhibition plays a crucial role in drug discovery by governing interactions between molecules and distinct enzymatic sites, facilitating the identification of early drug candidates. However, most nanozymes have been limited to single active si...
Nitriles Antithyroid Agents Drug Evaluation, Preclinical Enzyme Inhibitors Catalytic Domain Humans
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Machine learning framework coupled with CADD for predicting sphingosine kinase 1 inhibitors.

Computers in biology and medicine Jun 4, 2025
Sphingosine kinase 1 (SphK1) plays a pivotal role in cancer progression, metastasis, and chemotherapy resistance, making it a key target for therapeutic interventions in cancer, cardiovascular diseases, and inflammation. Machine learning models, incl...
Enzyme Inhibitors Molecular Docking Simulation Humans Protein Kinase Inhibitors Support Vector Machine Machine Learning Phosphotransferases (Alcohol Group Acceptor) Molecular Dynamics Simulation
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Bioactive structures for inhibitors of polymerase enzyme by artificial intelligence.

Future medicinal chemistry Apr 17, 2025
AIMS: Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of polymerase.
Molecular Docking Simulation Drug Design Candida Antifungal Agents Molecular Structure Molecular Dynamics Simulation Enzyme Inhibitors Humans Artificial Intelligence
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Mechanistic Study of Protein Interaction with Natto Inhibitory Peptides Targeting Xanthine Oxidase: Insights from Machine Learning and Molecular Dynamics Simulations.

Journal of chemical information and modeling Mar 24, 2025
Bioactive peptides from food sources offer a safe and biocompatible approach to enzyme inhibition, with potential applications in managing metabolic disorders such as hyperuricemia and gout, conditions linked to excessive xanthine oxidase activity. U...
Xanthine Oxidase Molecular Dynamics Simulation Enzyme Inhibitors Peptides Protein Binding Bacillus subtilis Humans Machine Learning
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Targeting Bacterial RNA Polymerase: Harnessing Simulations and Machine Learning to Design Inhibitors for Drug-Resistant Pathogens.

Biochemistry Feb 27, 2025
The increase in antimicrobial resistance presents a major challenge in treating bacterial infections, underscoring the need for innovative drug discovery approaches and novel inhibitors. Bacterial RNA polymerase (RNAP) has emerged as a crucial target...
Bacteria Bacterial Proteins Molecular Dynamics Simulation Enzyme Inhibitors DNA-Directed RNA Polymerases Anti-Bacterial Agents Humans Drug Resistance, Bacterial Machine Learning Drug Design
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Explainable AI-driven prediction of APE1 inhibitors: enhancing cancer therapy with machine learning models and feature importance analysis.

Molecular diversity Feb 21, 2025
The viability of cells and the integrity of the genome depend on the detection and repair of damaged DNA through intricate mechanisms. Cancer treatment employs chemotherapy or radiation therapy to eliminate neoplastic cells by causing substantial dam...
Bayes Theorem Enzyme Inhibitors DNA-(Apurinic or Apyrimidinic Site) Lyase Neoplasms Antineoplastic Agents Humans Artificial Intelligence Machine Learning
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Graph and Multi-Level Sequence Fusion Learning for Predicting the Molecular Activity of BACE-1 Inhibitors.

International journal of molecular sciences Feb 16, 2025
The development of BACE-1 (β-site amyloid precursor protein cleaving enzyme 1) inhibitors is a crucial focus in exploring early treatments for Alzheimer's disease (AD). Recently, graph neural networks (GNNs) have demonstrated significant advantages i...
Alzheimer Disease Enzyme Inhibitors Amyloid Precursor Protein Secretases Neural Networks, Computer Machine Learning Aspartic Acid Endopeptidases Humans
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