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Synthesis and antimicrobial studies of novel derivatives of 4-(4-formyl-3-phenyl-1H-pyrazol-1-yl)benzoic acid as potent anti-Acinetobacter baumannii agents.

Bioorganic & medicinal chemistry letters 28065568
Microbial resistance to antibiotics is a global concern. The World Health Organization (WHO) has identified antimicrobial resistance as one the three greatest threats for human beings in the 21st century. Without urgent and coordinated action, the wo...
Acinetobacter baumannii Anti-Infective Agents Benzoic Acid Binding Sites Catalytic Domain Drug Resistance, Multiple, Bacterial Gram-Negative Bacteria Gram-Positive Bacteria Microbial Sensitivity Tests Molecular Docking Simulation Pyrazoles Structure-Activity Relationship
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The study of dual COX-2/5-LOX inhibitors by using electronic-topological approach based on data on the ligand-receptor interactions.

Journal of molecular graphics & modelling 26117823
Structural and electronic factors influencing selective inhibition of cyclooxygenase-2 and 5-lipoxygenase (COX-2/5-LOX) were studied by using Electronic-Topological Method combined with Neural Networks (ETM-NN), molecular docking, and Density Functio...
Algorithms Arachidonate 5-Lipoxygenase Catalytic Domain Cyclooxygenase 2 Cyclooxygenase 2 Inhibitors Datasets as Topic Humans Ligands Lipoxygenase Inhibitors Molecular Docking Simulation Molecular Structure Neural Networks, Computer Protein Binding Quantum Theory Structure-Activity Relationship Substrate Specificity
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Development of 3D-QSAR Model for Acetylcholinesterase Inhibitors Using a Combination of Fingerprint, Molecular Docking, and Structure-Based Pharmacophore Approaches.

Toxicological sciences : an official journal of the Society of Toxicology 26202430
Acetylcholinesterase (AChE), a serine hydrolase vital for regulating the neurotransmitter acetylcholine in animals, has been used as a target for drugs and pesticides. With the increasing availability of AChE crystal structures, with or without ligan...
Acetylcholinesterase Animals Artificial Intelligence Binding Sites Catalytic Domain Cholinesterase Inhibitors Computational Biology Databases, Protein Expert Systems GPI-Linked Proteins Humans Imaging, Three-Dimensional Insecticides Ligands Models, Molecular Molecular Conformation Molecular Docking Simulation Nerve Tissue Proteins Nootropic Agents Peptide Mapping Quantitative Structure-Activity Relationship
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Alignment-Free Methods for the Detection and Specificity Prediction of Adenylation Domains.

Methods in molecular biology (Clifton, N.J.) 26831713
Identifying adenylation domains (A-domains) and their substrate specificity can aid the detection of nonribosomal peptide synthetases (NRPS) at genome/proteome level and allow inferring the structure of oligopeptides with relevant biological activiti...
Bacteria Catalytic Domain Computer Graphics Models, Biological Peptide Synthases Protein Structure, Tertiary Proteomics Software Substrate Specificity Support Vector Machine Workflow
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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 27766319
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...
Acyltransferases Algorithms Binding Sites Catalytic Domain Datasets as Topic Enzyme Inhibitors Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Parasitic Sensitivity Tests Protein Binding Quantitative Structure-Activity Relationship Trypanocidal Agents Workflow
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Discriminating between HuR and TTP binding sites using the k-spectrum kernel method.

PloS one 28333956
BACKGROUND: The RNA binding proteins (RBPs) human antigen R (HuR) and Tristetraprolin (TTP) are known to exhibit competitive binding but have opposing effects on the bound messenger RNA (mRNA). How cells discriminate between the two proteins is an in...
Binding Sites Catalytic Domain ELAV-Like Protein 1 Humans Models, Theoretical Support Vector Machine Tristetraprolin
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Classifying kinase conformations using a machine learning approach.

BMC bioinformatics 28152981
BACKGROUND: Signaling proteins such as protein kinases adopt a diverse array of conformations to respond to regulatory signals in signaling pathways. Perhaps the most fundamental conformational change of a kinase is the transition between active and ...
Catalytic Domain Machine Learning Models, Molecular Protein Conformation Protein Kinases
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In silico identification of milk antihypertensive di- and tripeptides involved in angiotensin I-converting enzyme inhibitory activity.

Nutrition research (New York, N.Y.) 29173648
Identification of bioactive milk peptides could improve food technology through improved selection of food supplements with a focus on antihypertensive properties. We hypothesized that angiotensin I-converting enzyme (ACE) inhibitory activities of mi...
Angiotensin-Converting Enzyme Inhibitors Animals Antihypertensive Agents Binding Sites Catalytic Domain Cattle Computational Biology Dietary Supplements Dipeptides Expert Systems Humans Hydrogen Bonding Hydrophobic and Hydrophilic Interactions Milk Proteins Models, Molecular Molecular Docking Simulation Oligopeptides Peptide Fragments Peptidyl-Dipeptidase A Protein Conformation Proteolysis Quantitative Structure-Activity Relationship
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