AIMC Topic: Molecular Structure

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Building Uniformly Structured Polymer Memristors via a 2D Conjugation Strategy for Neuromorphic Computing.

Macromolecular rapid communications Apr 21, 2024
Polymer memristors represent a highly promising avenue for the advancement of next-generation computing systems. However, the intrinsic structural heterogeneity characteristic of most polymers often results in organic polymer memristors displaying er...
Thiophenes Neural Networks, Computer Molecular Structure Polymers
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GraphMHC: Neoantigen prediction model applying the graph neural network to molecular structure.

PloS one Mar 27, 2024
Neoantigens are tumor-derived peptides and are biomarkers that can predict prognosis related to immune checkpoint inhibition by estimating their binding to major histocompatibility complex (MHC) proteins. Although deep neural networks have been prima...
Neural Networks, Computer Melanoma Antigens, Neoplasm Molecular Structure Peptides Humans
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Explainable artificial intelligence in the design of selective carbonic anhydrase I-II inhibitors via molecular fingerprinting.

Journal of computational chemistry Mar 15, 2024
Inhibiting the enzymes carbonic anhydrase I (CA I) and carbonic anhydrase II (CA II) presents a potential avenue for addressing nervous system ailments such as glaucoma and Alzheimer's disease. Our study explored harnessing explainable artificial int...
Drug Design Molecular Structure Carbonic Anhydrase II Humans Artificial Intelligence Carbonic Anhydrase Inhibitors Carbonic Anhydrase I
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Machine learning assisted methods for the identification of low toxicity inhibitors of Enoyl-Acyl Carrier Protein Reductase (InhA).

Computational biology and chemistry Feb 20, 2024
Tuberculosis (TB) is one of the life-threatening infectious diseases with prehistoric origins and occurs in almost all habitable parts of the world. TB mainly affects the lungs, and its etiological agent is Mycobacterium tuberculosis (Mtb). In 2022, ...
Mycobacterium tuberculosis Enzyme Inhibitors Oxidoreductases Bacterial Proteins Antitubercular Agents Humans Molecular Docking Simulation Molecular Structure Machine Learning
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Naturally occurring caffeic acid phenethyl ester from chestnut honey-based propolis and virtual screening towards DYRK1A.

Natural product research Feb 1, 2024
Neurodegenerative diseases (NDDs) are disorders with dysfunction and ongoing loss of neurons, glial cells and the neural networks in the brain and spinal cord. DYRK1A protein was reported to modulate to the cytoskeletal fraction in human and mouse br...
Propolis Molecular Structure Chromatography, High Pressure Liquid Humans Caffeic Acids Protein-Tyrosine Kinases Molecular Docking Simulation Animals Protein Serine-Threonine Kinases Tandem Mass Spectrometry Dyrk Kinases Mice Honey Phenylethyl Alcohol
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The emergence of machine learning force fields in drug design.

Medicinal research reviews Jan 3, 2024
In the field of molecular simulation for drug design, traditional molecular mechanic force fields and quantum chemical theories have been instrumental but limited in terms of scalability and computational efficiency. To overcome these limitations, ma...
Molecular Structure Computer Simulation Drug Design Humans Machine Learning
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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...
Molecular Docking Simulation Adenosine A2 Receptor Antagonists Deep Learning Humans Drug Design Molecular Dynamics Simulation Receptor, Adenosine A2B Protein Binding Benzimidazoles Structure-Activity Relationship Pyrazines Molecular Structure
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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 Structure-Activity Relationship Molecular Structure Antifungal Agents DNA Microbial Sensitivity Tests Humans Oxadiazoles Density Functional Theory Antioxidants Molecular Docking Simulation
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Efficient Exploration of Chemical Compound Space Using Active Learning for Prediction of Thermodynamic Properties of Alkane Molecules.

Journal of chemical information and modeling Oct 19, 2023
We introduce an exploratory active learning (AL) algorithm using Gaussian process regression and marginalized graph kernel (GPR-MGK) to sample chemical compound space (CCS) at minimal cost. Targeting 251,728 enumerated alkane molecules with 4-19 carb...
Neural Networks, Computer Algorithms Molecular Structure Thermodynamics Alkanes
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Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information.

Journal of computer-aided molecular design Oct 17, 2023
In this work, we develop a method for generating targeted hit compounds by applying deep reinforcement learning and attention mechanisms to predict binding affinity against a biological target while considering stereochemical information. The novelty...
Molecular Structure Neural Networks, Computer Artificial Intelligence Drug Design
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