Journal of chemical information and modeling
May 19, 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...
Journal of chemical information and modeling
May 17, 2025
Extensive research has shown that microRNAs (miRNAs) play a crucial role in cancer progression, treatment, and drug resistance. They have been recognized as promising potential therapeutic targets for overcoming drug resistance in cancer treatment. H...
Journal of chemical information and modeling
May 16, 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...
Journal of chemical information and modeling
May 16, 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...
Journal of chemical information and modeling
May 15, 2025
Discovering microbes underlying disease traits opens up opportunities for the diagnosis and effective treatment of diseases. However, traditional methods are often based on biological experiments, which are not only time-consuming but also costly, dr...
Journal of chemical information and modeling
May 14, 2025
The fusion of traditional chemical descriptors with graph neural networks (GNNs) offers a compelling strategy for enhancing ligand-based virtual screening methodologies. A comprehensive evaluation revealed that the benefits derived from this integrat...
Journal of chemical information and modeling
May 13, 2025
Interactions between intrinsically disordered proteins (IDPs) are crucial for biological processes, such as intracellular liquid-liquid phase separation (LLPS). Experiments (e.g., NMR) and simulations used to study IDP interactions encounter a variet...
Journal of chemical information and modeling
May 9, 2025
In molecular property prediction tasks, most methods rely on single-view representations, such as simplified molecular input line entry system (SMILES) strings. Some scholars have attempted to combine two graphical views for joint representation purp...
Journal of chemical information and modeling
May 9, 2025
Prediction of drug-induced nephrotoxicity is an important task in the drug discovery and development pipeline. Chemical information-based machine learning models are used in general for nephrotoxicity prediction as a part of computational modeling. C...
Journal of chemical information and modeling
May 8, 2025
Polycyclic aromatic hydrocarbons (PAHs) play a crucial role in astrochemistry, environmental studies, and combustion chemistry, yet interpreting their infrared (IR) spectra remains challenging due to the similarity of spectral features of many molecu...