AIMC Topic: Structure-Activity Relationship

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Using deep learning and molecular dynamics simulations to unravel the regulation mechanism of peptides as noncompetitive inhibitor of xanthine oxidase.

Scientific reports Jan 2, 2024
Xanthine oxidase (XO) is a crucial enzyme in the development of hyperuricemia and gout. This study focuses on LWM and ALPM, two food-derived inhibitors of XO. We used molecular docking to obtain three systems and then conducted 200 ns molecular dynam...
Peptides Molecular Docking Simulation Deep Learning Humans Molecular Dynamics Simulation Enzyme Inhibitors Xanthine Oxidase Structure-Activity Relationship Hyperuricemia
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Deep learning-based design and screening of benzimidazole-pyrazine derivatives as adenosine A receptor antagonists.

Journal of biomolecular structure & dynamics Dec 22, 2023
The Adenosine A receptor (AAR) is considered a novel potential target for the immunotherapy of cancer, and AAR antagonists have an inhibitory effect on tumor growth, proliferation, and metastasis. In our previous studies, we identified a class of ben...
Pyrazines Structure-Activity Relationship Molecular Structure Deep Learning Protein Binding Adenosine A2 Receptor Antagonists Receptor, Adenosine A2B Molecular Dynamics Simulation Benzimidazoles Molecular Docking Simulation Drug Design Humans
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1,3,4-oxadiazole derivatives: synthesis, characterization, antifungal activity, DNA binding investigations, TD-DFT calculations, and molecular modelling.

Journal of biomolecular structure & dynamics Dec 21, 2023
1,3,4-Oxadiazole-based heterocyclic analogs (3a-3m) were synthesized cyclization of Schiff bases with substituted aldehydes in the presence of bromine and acetic acid. The structural clarification of synthesized molecules was carried out with variou...
Models, Molecular Molecular Structure Structure-Activity Relationship Microbial Sensitivity Tests DNA Humans Antifungal Agents Oxadiazoles Antioxidants Molecular Docking Simulation Density Functional Theory
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Identification of active compounds as novel dipeptidyl peptidase-4 inhibitors through machine learning and structure-based molecular docking simulations.

Journal of biomolecular structure & dynamics Dec 15, 2023
The enzyme dipeptidyl peptidase 4 (DPP4) is a potential therapeutic target for type 2 diabetes (T2DM). Many synthetic anti-DPP4 medications are available to treat T2DM. The need for secure and efficient medicines has been unmet due to the adverse sid...
Humans Dipeptidyl-Peptidase IV Inhibitors Structure-Activity Relationship Molecular Docking Simulation Neural Networks, Computer Dipeptidyl Peptidase 4 Molecular Dynamics Simulation Diabetes Mellitus, Type 2 Binding Sites Machine Learning Protein Binding Sitagliptin Phosphate
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Anatomy of Potency Predictions Focusing on Structural Analogues with Increasing Potency Differences Including Activity Cliffs.

Journal of chemical information and modeling Nov 9, 2023
Potency predictions are popular in compound design and optimization but are complicated by intrinsic limitations. Moreover, even for nonlinear methods, activity cliffs (ACs, formed by structural analogues with large potency differences) represent cha...
Machine Learning Structure-Activity Relationship Artificial Intelligence
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Hallucinating hallucinogens.

Science (New York, N.Y.) Nov 9, 2023
Fighting the designer drug epidemic with generative AI.
Designer Drugs Hallucinations Artificial Intelligence Hallucinogens Epidemics Humans Structure-Activity Relationship
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One-pot multicomponent synthesis of novel pyridine derivatives for antidiabetic and antiproliferative activities.

Future medicinal chemistry Jul 28, 2023
Due to the close relationship of diabetes with hypertension reported in various research, a set of pyridine derivatives with US FDA-approved drug cores were designed and integrated by artificial intelligence. Novel pyridines were designed and synth...
Structure-Activity Relationship Molecular Structure Molecular Docking Simulation Hypoglycemic Agents Pyridines Artificial Intelligence
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Classification of FLT3 inhibitors and SAR analysis by machine learning methods.

Molecular diversity May 5, 2023
FMS-like tyrosine kinase 3 (FLT3) is a type III receptor tyrosine kinase, which is an important target for anti-cancer therapy. In this work, we conducted a structure-activity relationship (SAR) study on 3867 FLT3 inhibitors we collected. MACCS finge...
Machine Learning Algorithms Structure-Activity Relationship Protein Kinase Inhibitors Support Vector Machine Humans Neural Networks, Computer fms-Like Tyrosine Kinase 3
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Introduction to artificial intelligence and deep learning using interactive electronic programming notebooks.

Archiv der Pharmazie Apr 17, 2023
Artificial intelligence (AI), or deep learning (DL), approaches have already found their way into our everyday lives. Furthermore, these methods are a central part of research in the life and natural sciences and have been applied in the form of mach...
Humans Artificial Intelligence Machine Learning Structure-Activity Relationship Algorithms Deep Learning
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Prediction and Structure-Activity Relationship Analysis on Ready Biodegradability of Chemical Using Machine Learning Method.

Chemical research in toxicology Apr 5, 2023
Persistent contaminants from different industries have already caused significant risks to the environment and public health. In this study, a data set containing 1306 not readily biodegradable (NRB) and 622 readily biodegradable (RB) chemicals was c...
Structure-Activity Relationship Algorithms Support Vector Machine Neural Networks, Computer Machine Learning
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