AIMC Journal:
Journal of chemical information and modeling

Showing 181 to 190 of 934 articles

UNIQUE: A Framework for Uncertainty Quantification Benchmarking.

Journal of chemical information and modeling Nov 14, 2024
Machine learning (ML) models have become key in decision-making for many disciplines, including drug discovery and medicinal chemistry. ML models are generally evaluated prior to their usage in high-stakes decisions, such as compound synthesis or exp...
Machine Learning Uncertainty Algorithms Drug Discovery
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Synergizing Machine Learning, Conceptual Density Functional Theory, and Biochemistry: No-Code Explainable Predictive Models for Mutagenicity in Aromatic Amines.

Journal of chemical information and modeling Nov 11, 2024
This study synergizes machine learning (ML) with conceptual density functional theory (CDFT) to develop OECD-compliant predictive models for the mutagenic activity of aromatic amines (AAs) with a fully No-Code methodology using a comprehensive data s...
Quantitative Structure-Activity Relationship Amines Machine Learning Density Functional Theory Mutagens
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Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21: A Machine-Learning-Aided Enhanced Sampling Study.

Journal of chemical information and modeling Nov 11, 2024
MicroRNAs (miRs) are short, noncoding RNA strands that regulate the activity of mRNAs by affecting the repression of protein translation, and their dysregulation has been implicated in several pathologies. miR21 in particular has been implicated in t...
RNA Precursors Ribonuclease III Nucleic Acid Conformation Humans Machine Learning Ligands Peptides, Cyclic MicroRNAs Molecular Dynamics Simulation
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Pred-AHCP: Robust Feature Selection-Enabled Sequence-Specific Prediction of Anti-Hepatitis C Peptides via Machine Learning.

Journal of chemical information and modeling Nov 6, 2024
Every year, an estimated 1.5 million people worldwide contract Hepatitis C, a significant contributor to liver problems. Although many studies have explored machine learning's potential to predict antiviral peptides, very few have addressed the probl...
Humans Machine Learning Hepacivirus Algorithms Antiviral Agents Peptides Amino Acid Sequence
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ChemXTree: A Feature-Enhanced Graph Neural Network-Neural Decision Tree Framework for ADMET Prediction.

Journal of chemical information and modeling Nov 5, 2024
The rapid progression of machine learning, especially deep learning (DL), has catalyzed a new era in drug discovery, introducing innovative approaches for predicting molecular properties. Despite the many methods available for feature representation,...
Neural Networks, Computer Machine Learning Deep Learning Drug Discovery Decision Trees
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Machine-Learning-Assisted Materials Discovery from Electronic Band Structure.

Journal of chemical information and modeling Nov 3, 2024
Traditional methods of materials discovery, often relying on intuition and trial-and-error experimentation, are time-consuming and limited in their ability to explore the vast design space effectively. The emergence of machine learning (ML) as a powe...
Electrons Materials Science Algorithms Cluster Analysis Machine Learning
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Challenge for Deep Learning: Protein Structure Prediction of Ligand-Induced Conformational Changes at Allosteric and Orthosteric Sites.

Journal of chemical information and modeling Nov 1, 2024
In the realm of biomedical research, understanding the intricate structure of proteins is crucial, as these structures determine how proteins function within our bodies and interact with potential drugs. Traditionally, methods like X-ray crystallogra...
Ligands Protein Conformation Databases, Protein Models, Molecular Allosteric Site Deep Learning Proteins
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AlzyFinder: A Machine-Learning-Driven Platform for Ligand-Based Virtual Screening and Network Pharmacology.

Journal of chemical information and modeling Oct 31, 2024
Alzheimer's disease (AD), a prevalent neurodegenerative disorder, presents significant challenges in drug development due to its multifactorial nature and complex pathophysiology. The AlzyFinder Platform, introduced in this study, addresses these cha...
Drug Discovery User-Computer Interface Humans Machine Learning Ligands Drug Evaluation, Preclinical Network Pharmacology Alzheimer Disease
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Integrated Knowledge Graph and Drug Molecular Graph Fusion via Adversarial Networks for Drug-Drug Interaction Prediction.

Journal of chemical information and modeling Oct 30, 2024
The Co-administration of multiple drugs can enhance the efficacy of disease treatment by reducing drug resistance and side effects. However, it also raises the risk of adverse drug interactions, presenting a challenging problem in healthcare. Various...
Neural Networks, Computer Algorithms Humans Pharmaceutical Preparations Drug Interactions
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Data and Molecular Fingerprint-Driven Machine Learning Approaches to Halogen Bonding.

Journal of chemical information and modeling Oct 29, 2024
The ability to predict the strength of halogen bonds and properties of halogen bond (XB) donors has significant utility for medicinal chemistry and materials science. XBs are typically calculated through expensive ab initio methods. Thus, the develop...
Models, Molecular Static Electricity Thermodynamics Halogens Machine Learning Density Functional Theory
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