AI Medical Compendium Journal:
Journal of chemical information and modeling

Showing 61 to 70 of 934 articles

Predicting Fluorescence Emission Wavelengths and Quantum Yields via Machine Learning.

Journal of chemical information and modeling Mar 20, 2025
The search for functional fluorescent organic materials can significantly benefit from the rapid and accurate predictions of photophysical properties. However, screening large numbers of potential fluorophore molecules in different solvents faces lim...
Quantum Theory Fluorescence Machine Learning Fluorescent Dyes
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Unsupervised Machine Learning-Based Image Recognition of Raw Infrared Spectra: Toward Chemist-like Chemical Structural Classification and Beyond Numerical Data.

Journal of chemical information and modeling Mar 19, 2025
Recent advances in artificial intelligence have significantly improved spectral data analysis. In this study, we used unsupervised machine learning to classify chemical compounds based on infrared (IR) spectral images, without relying on prior chemic...
Principal Component Analysis Machine Learning Spectrophotometry, Infrared Image Processing, Computer-Assisted Organic Chemicals Cluster Analysis Unsupervised Machine Learning
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Identification and Experimental Validation of NETosis-Mediated Abdominal Aortic Aneurysm Gene Signature Using Multi-omics, Machine Learning, and Mendelian Randomization.

Journal of chemical information and modeling Mar 19, 2025
Abdominal aortic aneurysm (AAA) is a life-threatening disorder with limited therapeutic options. Neutrophil extracellular traps (NETs) are formed by a process known as "NETosis" that has been implicated in AAA pathogenesis, yet the roles and prognost...
Mendelian Randomization Analysis Multiomics Aortic Aneurysm, Abdominal Humans Machine Learning
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CPPCGM: A Highly Efficient Sequence-Based Tool for Simultaneously Identifying and Generating Cell-Penetrating Peptides.

Journal of chemical information and modeling Mar 19, 2025
Cell-penetrating peptides (CPPs) are usually short oligopeptides with 5-30 amino acid residues. CPPs have been proven as important drug delivery vehicles into cells through different mechanisms, demonstrating their potential as therapeutic candidates...
Amino Acid Sequence Cell-Penetrating Peptides Humans Deep Learning
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Proteomic Learning of Gamma-Aminobutyric Acid (GABA) Receptor-Mediated Anesthesia.

Journal of chemical information and modeling Mar 17, 2025
Anesthetics are crucial in surgical procedures and therapeutic interventions, but they come with side effects and varying levels of effectiveness, calling for novel anesthetic agents that offer more precise and controllable effects. Targeting Gamma-a...
Humans Machine Learning Receptors, GABA Protein Interaction Maps Anesthetics Proteomics
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Accurate Prediction of CRISPR/Cas13a Guide Activity Using Feature Selection and Deep Learning.

Journal of chemical information and modeling Mar 17, 2025
CRISPR/Cas13a serves as a key tool for nucleic acid tests; therefore, accurate prediction of its activity is essential for creating robust and sensitive diagnosis. In this study, we create a dual-branch neural network model that achieves high predict...
Neural Networks, Computer CRISPR-Cas Systems Deep Learning RNA, Guide, CRISPR-Cas Systems
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BERT-AmPEP60: A BERT-Based Transfer Learning Approach to Predict the Minimum Inhibitory Concentrations of Antimicrobial Peptides for and .

Journal of chemical information and modeling Mar 14, 2025
Antimicrobial peptides (AMPs) are a promising alternative for combating bacterial drug resistance. While current computer prediction models excel at binary classification of AMPs based on sequences, there is a lack of regression methods to accurately...
Microbial Sensitivity Tests Escherichia coli Staphylococcus aureus Antimicrobial Peptides Machine Learning Anti-Bacterial Agents Deep Learning
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Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al-Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation.

Journal of chemical information and modeling Mar 14, 2025
Understanding the tensile mechanical properties of Al-Er alloys at the atomic scale is essential, and molecular dynamics (MD) simulations offer valuable insights. However, these simulations are constrained by the unavailability of suitable interatomi...
Particle Size Density Functional Theory Deep Learning Aluminum Alloys Molecular Dynamics Simulation Nanostructures
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Employing Automated Machine Learning (AutoML) Methods to Facilitate the ADMET Properties Prediction.

Journal of chemical information and modeling Mar 14, 2025
The rationale for using ADMET prediction tools in the early drug discovery paradigm is to guide the design of new compounds with favorable ADMET properties and ultimately minimize the attrition rates of drug failures. Artificial intelligence (AI) in ...
Machine Learning Pharmaceutical Preparations Computer Simulation Automation Algorithms Drug Discovery
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Multitarget Natural Compounds for Ischemic Stroke Treatment: Integration of Deep Learning Prediction and Experimental Validation.

Journal of chemical information and modeling Mar 14, 2025
Ischemic stroke's complex pathophysiology demands therapeutic approaches targeting multiple pathways simultaneously, yet current treatments remain limited. We developed an innovative drug discovery pipeline combining a deep learning approach with exp...
Rats Neuroprotective Agents Drug Discovery Deep Learning Quantitative Structure-Activity Relationship PC12 Cells Biological Products Ischemic Stroke Animals Molecular Docking Simulation
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