AIMC Topic: Machine Learning

Clear Filters Showing 28451 to 28460 of 34417 articles

Predicting Oxidation Potentials with DFT-Driven Machine Learning.

Journal of chemical information and modeling Jun 9, 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
View on PubMed DOI

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 Jun 9, 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...
Polymers Quantitative Structure-Activity Relationship Machine Learning Electric Conductivity Density Functional Theory
View on PubMed DOI

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 Jun 9, 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...
Leucine-Rich Repeat Serine-Threonine Protein Kinase-2 Molecular Dynamics Simulation Ligands Protein Kinase Inhibitors Thermodynamics Protein Binding Protein Domains Machine Learning Humans
View on PubMed DOI

Comprehensive Drug-Likeness Prediction Using a Pretrained Transformer Model and Multitask Learning.

Journal of chemical information and modeling Jun 9, 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 Machine Learning Area Under Curve Drug Discovery ROC Curve
View on PubMed DOI

Machine Learning Pipeline for Molecular Property Prediction Using ChemXploreML.

Journal of chemical information and modeling Jun 9, 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...
Machine Learning Algorithms
View on PubMed DOI

Improved Machine Learning Predictions of EC50s Using Uncertainty Estimation from Dose-Response Data.

Journal of chemical information and modeling Jun 9, 2025
In early-stage drug design, machine learning models often rely on compressed representations of data, where raw experimental results are distilled into a single metric per molecule through curve fitting. This process discards valuable information abo...
Uncertainty Machine Learning Dose-Response Relationship, Drug
View on PubMed DOI

ABP-Xplorer: A Machine Learning Approach for Prediction of Antibacterial Peptides Targeting -tRNA-Methyltransferase (TrmD).

Journal of chemical information and modeling Jun 9, 2025
(MAB) infections pose a significant treatment challenge due to their intrinsic resistance to antibiotics, requiring prolonged multidrug regimens with limited success and frequent relapses. tRNA (m1G37) methyltransferase (TrmD), an enzyme essential f...
tRNA Methyltransferases Mycobacterium abscessus Molecular Docking Simulation Machine Learning Anti-Bacterial Agents Peptides
View on PubMed DOI

Heterogeneous Graph Contrastive Learning with Graph Diffusion for Drug Repositioning.

Journal of chemical information and modeling Jun 9, 2025
Drug repositioning, which identifies novel therapeutic applications for existing drugs, offers a cost-effective alternative to traditional drug development. However, effectively capturing the complex relationships between drugs and diseases remains c...
Drug Repositioning Alzheimer Disease Humans Machine Learning
View on PubMed DOI

Comparison of spatial prediction models from Machine Learning of cholangiocarcinoma incidence in Thailand.

BMC public health Jun 7, 2025
BACKGROUND: Cholangiocarcinoma (CCA) poses a significant public health challenge in Thailand, with notably high incidence rates. This study aimed to compare the performance of spatial prediction models using Machine Learning techniques to analyze the...
Female Thailand Machine Learning Aged Incidence Retrospective Studies Adult Bile Duct Neoplasms Middle Aged Male Humans Registries Cholangiocarcinoma Spatial Analysis
View on PubMed DOI

Predicting bacterial phenotypic traits through improved machine learning using high-quality, curated datasets.

Communications biology Jun 7, 2025
Predicting prokaryotic phenotypes-observable traits that govern functionality, adaptability, and interactions-holds significant potential for fields such as biotechnology, environmental sciences, and evolutionary biology. In this study, we leverage m...
Bacteria Computational Biology Software Phenotype Machine Learning
View on PubMed DOI
Popular Topics
Recent Journals