Chemical communications (Cambridge, England)
Jan 13, 2026
Peptide-based therapeutics have emerged as a significant treatment strategy, offering high specificity and tunable pharmacokinetics. Recent advances in Artificial Intelligence (AI) have shifted the focus towards structure prediction, generative desig...
Journal of computer-aided molecular design
Jan 10, 2026
A prodrug is a pharmacologically inactive (or attenuated) derivative that undergoes bioreversible transformation in vivo to release an active parent drug, enabling temporary optimization of properties such as solubility, permeability, and targeting. ...
Journal of computer-aided molecular design
Dec 29, 2025
Integrating the techniques of deep learning, particularly graph neural network models, has made a significant advancement in drug discovery by facilitating effective exploration of chemical spaces and precise prediction of molecular properties. This ...
Journal of chemical information and modeling
Dec 23, 2025
Antimicrobial peptides have emerged as a potential alternative to traditional small-molecule antimicrobials. They possess broad-spectrum efficacy and increasingly confront the challenges of bacterial resistance, especially the adaptive resistance of ...
Journal of computer-aided molecular design
Dec 19, 2025
Hit-to-lead (H2L) optimization is a critical stage in small-molecule drug discovery, where efficient exploration of chemical space is required to identify promising lead compounds. Conventional H2L workflows rely on iterative synthesis and experiment...
Journal of materials chemistry. B
Dec 10, 2025
Messenger RNA (mRNA) vaccines face core challenges including low-delivery efficiency and immunogenicity, limiting their wide-ranging applications in infectious disease prevention and cancer therapy. Lipid nanoparticles (LNPs), the most clinically val...
Scientific reports
Dec 4, 2025
Deep learning (DL) algorithms have increasingly been applied to predict protein-ligand binding affinity, a critical step in drug design. Yet, many models still struggle to generalize to unseen data, and when coupled with the absence of confidence est...
Journal of computer-aided molecular design
Nov 25, 2025
The pKa, also known as the logarithmic dissociation constant, is a crucial parameter that defines the ionization level of a molecule when it is in solution. It is essential for several physicochemical properties, including lipophilicity, solubility, ...
BMC pharmacology & toxicology
Nov 21, 2025
BACKGROUND: The misfunction of the protein 16SrRNA methyltransferase can result in Urinary tract infections (UTI), Gastrointestinal (GI) infections, sepsis, pneumonia, and wound infections; various tactics are used to lessen the fatal consequences. I...
Journal of chemical information and modeling
Nov 18, 2025
The design of novel molecules underpins advances in both drug discovery and biomaterials engineering. Traditional approaches, from natural product isolation to high-throughput screening, have delivered important therapeutics but remain costly, ineffi...