Journal of chemical information and modeling
Jul 14, 2025
Microorganisms such as bacteria and fungi have been used for natural products that translate to drugs. However, assessing the bioactivity of extract from culture to identify novel natural molecules remains a strenuous process due to the cumbersome or...
Journal of chemical information and modeling
Jul 14, 2025
Recently, Suwayyid and Wei introduced commutative algebra as an emerging paradigm for machine learning and data science. In this work, we propose commutative algebra machine learning (CAML) for the prediction of protein-ligand binding affinities. Spe...
Journal of chemical information and modeling
Jul 14, 2025
The experimental determination of impact polypropylene (ICP) physical properties, such as tensile modulus, flexural modulus, and impact strength, is a time-sensitive process that can delay real-time decision making during industrial production. This ...
Prolonged wakefulness is known to adversely affect basic cognitive abilities such as object recognition and decision-making. It affects the dynamics of neuronal networks in the brain and can even lead to hallucinations and epileptic seizures. In cogn...
Accurate identification of clinically malignant pleural effusions is critical for cancer diagnosis and subsequent treatment planning. Here, surface-enhanced Raman spectroscopy (SERS) data of pleural effusions and serum carcinoembryonic antigen (CEA) ...
Natural products (NPs) have long been recognized for their therapeutic potential, especially in cancer treatment, due to an ability to interact with multiple cellular pathways. The identification of molecular targets for NPs is a critical step in und...
Journal of agricultural and food chemistry
Jul 9, 2025
Signal peptides (SPs) play an essential role in determining the secretion efficiency of proteins of interest (POIs). However, the manual identification of SPs with a high secretion potential is both time-consuming and labor-intensive. Recently, many ...
Biobanks linking genetic data with clinical health records provide exciting opportunities for pharmacogenomic (PGx) research on genetic variation and drug response. Designed as central and multiuse resources, biobanks can facilitate diverse PGx resea...
DNA exhibits local conformational preferences that affect its ability to adopt biologically relevant conformations, such as those required for binding proteins. Traditional methods, like Markov state models and molecular dynamics (MD) simulations, ha...
Single-walled carbon nanotubes (SWCNTs) exhibit rich spectral diversity in their near-infrared (nIR) fluorescence, offering strong potential for multiplexed optical sensing via diverse signal features, even with a single sensor. However, conventional...
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