AIMC Topic: Enzyme Inhibitors

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PENG: a neural gas-based approach for pharmacophore elucidation. method design, validation, and virtual screening for novel ligands of LTA4H.

Journal of chemical information and modeling Feb 9, 2015
The pharmacophore concept is commonly employed in virtual screening for hit identification. A pharmacophore is generally defined as the three-dimensional arrangement of the structural and physicochemical features of a compound responsible for its aff...
Enzyme Inhibitors Humans Crystallography, X-Ray Neural Networks, Computer Thermodynamics Algorithms Prospective Studies Epoxide Hydrolases Models, Molecular Benchmarking Reproducibility of Results Protein Binding Aminopeptidases Ligands High-Throughput Screening Assays
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Citations alone were enough to predict favorable conclusions in reviews of neuraminidase inhibitors.

Journal of clinical epidemiology Oct 22, 2014
OBJECTIVES: To examine the use of supervised machine learning to identify biases in evidence selection and determine if citation information can predict favorable conclusions in reviews about neuraminidase inhibitors.
Research Design Review Literature as Topic Publications Influenza, Human Humans Selection Bias Artificial Intelligence Neuraminidase Enzyme Inhibitors
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Machine learning-driven discovery of antimicrobial peptides targeting the GAPDH-TPI protein-protein interaction in Schistosoma mansoni for novel antischistosomal therapeutics.

Computational biology and chemistry Oct 1, 2025
Schistosomiasis, caused by Schistosoma mansoni, remains a significant public health burden, particularly in endemic regions with limited access to effective treatment. The emergence of resistance to praziquantel necessitates the urgent discovery of n...
Machine Learning Animals Molecular Docking Simulation Drug Discovery Antimicrobial Peptides Schistosomicides Protein Binding Schistosoma mansoni Glyceraldehyde-3-Phosphate Dehydrogenases Enzyme Inhibitors Triose-Phosphate Isomerase
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Computational screening of natural products as tryptophan 2,3-dioxygenase inhibitors: Insights from CNN-based QSAR, molecular docking, ADMET, and molecular dynamics simulations.

Computers in biology and medicine Jun 1, 2025
Parkinson's disease (PD) is characterised by a complex array of motor, psychiatric, and gastrointestinal symptoms, many of which are linked to disruptions in neuroactive metabolites. Dysregulated activity of tryptophan 2,3-dioxygenase (TDO), a key en...
Enzyme Inhibitors Humans Quantitative Structure-Activity Relationship Neural Networks, Computer Tryptophan Oxygenase Parkinson Disease Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Biological Products
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Machine Learning-Based Discovery of a Novel Noncovalent MurA Inhibitor as an Antibacterial Agent.

Chemical biology & drug design Mar 1, 2025
The bacterial cell wall is crucial for maintaining the integrity of bacterial cells. UDP-N-acetylglucosamine 1-carboxyethylene transferase (MurA) is an important enzyme involved in bacterial cell wall synthesis. Therefore, it is an important target f...
Humans Machine Learning Anti-Bacterial Agents Molecular Dynamics Simulation Molecular Docking Simulation Transferases Enzyme Inhibitors Drug Discovery Alkyl and Aryl Transferases Microbial Sensitivity Tests
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[Advancements in virtual screening techniques for study of enzyme inhibitor compounds].

Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica Dec 1, 2023
Enzymes are closely associated with the onset and progression of numerous diseases, making enzymes a primary target in innovative drug development. However, the challenge remains in identifying compounds that exhibit potent inhibitory effects on the ...
Enzyme Inhibitors Artificial Intelligence Molecular Docking Simulation High-Throughput Screening Assays
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Various machine learning approaches coupled with molecule simulation in the screening of natural compounds with xanthine oxidase inhibitory activity.

Food & function Mar 1, 2021
Gout is a common inflammatory arthritis associated with various comorbidities, such as cardiovascular disease and metabolic syndrome. Xanthine oxidase inhibitors (XOIs) have emerged as effective substances to control gout. Much attention has been giv...
Hydrophobic and Hydrophilic Interactions Enzyme Inhibitors Databases, Chemical Xanthine Oxidase Molecular Docking Simulation Drug Discovery Gout Suppressants Machine Learning
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Formulation and evaluation of antioxidant and antityrosinase activity of Polygonum amplexicaule herbal gel.

Pakistan journal of pharmaceutical sciences Sep 1, 2020
Medicinal plants are long been used for pharmaceutical and cosmetic industry. Among medicinal plants, Polygonum amplexicaule of family polygonaceae has traditional use in medicines and skin care. P. amplexicaule belongs to genus Polygonum that contai...
Skin Lightening Preparations Dose-Response Relationship, Drug Mice Chitosan Female Gels Drug Compounding Antioxidants Monophenol Monooxygenase Animals Enzyme Inhibitors Plant Extracts Polygonum Male
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Identification of human flap endonuclease 1 (FEN1) inhibitors using a machine learning based consensus virtual screening.

Molecular bioSystems Jul 25, 2017
Human Flap endonuclease1 (FEN1) is an enzyme that is indispensable for DNA replication and repair processes and inhibition of its Flap cleavage activity results in increased cellular sensitivity to DNA damaging agents (cisplatin, temozolomide, MMS, e...
Enzyme Inhibitors HEK293 Cells Databases, Chemical Flap Endonucleases Organ Specificity Naphthoquinones Epithelial Cells Cell Survival Gene Expression Inhibitory Concentration 50 Drug Discovery Antineoplastic Agents Cell Line, Tumor Machine Learning Colon Humans
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Integrated machine learning, molecular docking and 3D-QSAR based approach for identification of potential inhibitors of trypanosomal N-myristoyltransferase.

Molecular bioSystems Nov 15, 2016
N-Myristoyltransferase (NMT) catalyzes the transfer of myristate to the amino-terminal glycine of a subset of proteins, a co-translational modification involved in trafficking substrate proteins to membrane locations, stabilization and protein-protei...
Algorithms Molecular Docking Simulation Quantitative Structure-Activity Relationship Enzyme Inhibitors Binding Sites Acyltransferases Machine Learning Datasets as Topic Trypanocidal Agents Protein Binding Catalytic Domain Workflow Parasitic Sensitivity Tests Molecular Dynamics Simulation
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