AI Medical Compendium Journal:
Journal of chemical information and modeling

Showing 1 to 10 of 934 articles

Decoding the Structure-Activity Relationship of the Dopamine D3 Receptor-Selective Ligands Using Machine and Deep Learning Approaches.

Journal of chemical information and modeling May 29, 2025
Dysfunctions of the dopamine D2 and D3 receptors (D2 and D3) are implicated in neuropsychiatric conditions such as Parkinson's disease, schizophrenia, and substance use disorders (SUDs). Evidence indicates that D3-selective ligands can effectively mo...
Receptors, Dopamine D3 Ligands Receptors, Dopamine D2 Quantitative Structure-Activity Relationship Machine Learning Humans Deep Learning
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Predicting Oxidation Potentials with DFT-Driven Machine Learning.

Journal of chemical information and modeling May 28, 2025
We introduce OxPot, a comprehensive open-access data set comprising over 15 thousand chemically diverse organic molecules. Leveraging the precision of DFT-derived highest occupied molecular orbital energies (), OxPot serves as a robust platform for a...
Machine Learning Oxidation-Reduction Density Functional Theory
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Band Gap and Reorganization Energy Prediction of Conducting Polymers by the Integration of Machine Learning and Density Functional Theory.

Journal of chemical information and modeling May 28, 2025
The performance and reliability of machine learning (ML)-quantitative structure-property relationship (QSPR) models depend on the quality, size, and diversity of the data set used for model training. In this study, we manually curated a large-scale d...
Electric Conductivity Quantitative Structure-Activity Relationship Density Functional Theory Polymers Machine Learning
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GICL: A Cross-Modal Drug Property Prediction Framework Based on Knowledge Enhancement of Large Language Models.

Journal of chemical information and modeling May 27, 2025
Deep learning models have demonstrated their potential in learning effective molecular representations critical for drug property prediction and drug discovery. Despite significant advancements in leveraging multimodal drug molecule semantics, existi...
Deep Learning Large Language Models Pharmaceutical Preparations Drug Discovery
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Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding Affinities.

Journal of chemical information and modeling May 25, 2025
The leucine-rich repeat kinase 2 (LRRK2) is the most mutated gene in familial Parkinson's disease, and its mutations lead to pathogenic hallmarks of the disease. The LRRK2 WDR domain is an understudied drug target for Parkinson's disease, with no kno...
Molecular Dynamics Simulation Protein Domains Leucine-Rich Repeat Serine-Threonine Protein Kinase-2 Protein Kinase Inhibitors Machine Learning Thermodynamics Ligands Humans Protein Binding
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Multioutput Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data.

Journal of chemical information and modeling May 23, 2025
Time-resolved scanning probe microscopy methods, like time-resolved electrostatic force microscopy (trEFM), enable imaging of dynamic processes ranging from ion motion in batteries to electronic dynamics in microstructured thin film semiconductors fo...
Static Electricity Convolutional Neural Networks Microscopy, Atomic Force Time Factors Neural Networks, Computer
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SMVSNN: An Intelligent Framework for Anticancer Drug-Drug Interaction Prediction Utilizing Spiking Multi-view Siamese Neural Networks.

Journal of chemical information and modeling May 21, 2025
The study of synergistic drug combinations is vital in cancer treatment, enhancing efficacy, reducing resistance, and minimizing side effects through complementary drug actions. Drug-drug interaction (DDI) analysis offers essential theoretical suppor...
Humans Neural Networks, Computer Drug Interactions Antineoplastic Agents Algorithms
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Comprehensive Drug-Likeness Prediction Using a Pretrained Transformer Model and Multitask Learning.

Journal of chemical information and modeling May 20, 2025
Drug-likeness is essential in drug discovery, indicating the potential of a compound to become a successful therapeutic. However, existing rule-based and machine learning methods are limited by their reliance on hand-crafted features, poor generaliza...
Humans Area Under Curve Drug Discovery Machine Learning ROC Curve
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Machine Learning Pipeline for Molecular Property Prediction Using ChemXploreML.

Journal of chemical information and modeling May 20, 2025
We present ChemXploreML, a modular desktop application designed for machine learning-based molecular property prediction. The framework's flexible architecture allows integration of any molecular embedding technique with modern machine learning algor...
Algorithms Machine Learning
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Investigating the Nature of PRM:SH3 Interactions Using Artificial Intelligence and Molecular Dynamics.

Journal of chemical information and modeling May 19, 2025
Understanding the binding interactions within protein-peptide complexes is crucial for elucidating key physicochemical phenomena in biological systems. Among the outcomes of these interactions, biomolecular condensates have recently emerged as vital ...
Peptides Protein Binding Artificial Intelligence Hydrophobic and Hydrophilic Interactions src Homology Domains Molecular Dynamics Simulation Mutation
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