Journal of chemical information and modeling
Mar 13, 2025
With the crucial role of metalloproteins in respiration, oxidative stress protection, photosynthesis, and drug metabolism, the design and discovery of drugs that can target metalloproteins are extremely important. Recently, enormous potential has bee...
Journal of chemical information and modeling
Mar 12, 2025
The goal of drug repositioning is to expedite the drug development process by finding novel therapeutic applications for approved drugs. Using multifeature learning, different computational drug repositioning techniques have recently been introduced ...
Journal of chemical information and modeling
Mar 11, 2025
Single-cell multiomics clustering integrates multiple omics data to analyze cellular heterogeneity and is crucial for uncovering complex biological processes and disease mechanisms. However, existing matched single-cell multiomics clustering methods ...
Journal of chemical information and modeling
Mar 11, 2025
Drug-drug interactions influence drug efficacy and patient prognosis, providing substantial research value. Some existing methods struggle with the challenges posed by sparse networks or lack the capability to integrate data from multiple sources. In...
Journal of chemical information and modeling
Mar 10, 2025
Viruses are significant human pathogens responsible for pandemic outbreaks and seasonal epidemics. Viral infectious diseases impose a devastating global burden and have a profound impact on public health systems. During viral infections, alternative ...
Journal of chemical information and modeling
Mar 7, 2025
Proteins, as the fundamental macromolecules of life, play critical roles in various biological processes. Recent advancements in intelligent protein function prediction methods leverage sequences, structures, and biomedical literature data. Among the...
Journal of chemical information and modeling
Mar 5, 2025
This study presents a novel approach to H NMR-based machine learning (ML) models for predicting logD using computer-generated H NMR spectra. Building on our previous work, which integrated experimental H NMR data, this study addresses key limitations...
Journal of chemical information and modeling
Mar 4, 2025
Predicting blood-brain barrier (BBB) penetration is crucial for developing central nervous system (CNS) drugs, representing a significant hurdle in successful clinical phase I studies. One of the most valuable properties for this prediction is the po...
Journal of chemical information and modeling
Mar 4, 2025
In the quest for accelerating de novo drug discovery, the development of efficient and accurate scoring functions represents a fundamental challenge. This study introduces iScore, a novel machine learning (ML)-based scoring function designed to predi...
Journal of chemical information and modeling
Mar 3, 2025
Skin sensitization, or allergic contact dermatitis, represents a critical end point in toxicity assessment, with profound implications for drug safety and regulatory decision-making. This study aims to develop a robust deep-learning-based quantitativ...