Tag: Drug design

A comprehensive review in the Future Journal of Pharmaceutical Sciences details how artificial intelligence and machine learning are transforming drug ...

A new review in Cellular and Molecular Life Sciences proposes a hierarchical therapeutic virotyping framework to guide the design of ...

A computational investigation reveals how covalent antagonists establish distinct non-covalent interaction networks within the PPARγ ligand-binding domain before covalent bond ...

A new review argues that pyrazolopyridine derivatives show therapeutic potential against Alzheimer's disease and distils the structural rules for designing ...

A Frontiers webinar on 10 December 2026 will discuss a proposed network-level approach to GPCR signaling aimed at slowing aging.

Molecular dynamics simulations reveal that near-reactive docking geometries in KRAS G12C ligands rapidly collapse unless an explicit covalent bond stabilizes ...

A computational study of twenty-four novel pleconaril derivatives identifies molecule 12b as the strongest binder to the enterovirus D68 capsid ...

Researchers built a prognostic model from seven m6A RNA methylation-related genes correlated with cuproptosis genes in colorectal cancer and confirmed ...

Three newly synthesized copper(II) complexes show strong antibacterial and anti-inflammatory activity in vitro, with the nitrate variant outperforming gentamicin against ...

A three-day 2026 conference in Houston will examine emerging cancer therapeutics, targeted protein modulation, immunotherapies and artificial intelligence in drug ...

Researchers designed a phenylthioether chalcone compound, B15, that directly binds p38 MAPK and reduced inflammation, oxidative stress and lung tissue ...

An entirely computational study reports that three designed 9-anilinoacridine derivatives show favourable predicted binding to estrogen receptor-alpha, with compound II(f) ...

Engineered amphotericin B derivatives with improved anion selectivity and reduced cholesterol binding outperform the parent compound as CFTR surrogates in ...

A new review maps how artificial intelligence is transforming RNA-targeted drug discovery across both small molecules and oligonucleotide therapeutics.

Indian researchers have synthesized arylidene indanone derivatives that restore motor function in Parkinson's model mice and memory in Alzheimer's model ...

A pan-cancer computational study identified the buckwheat-derived compound fagopyrine as a strong predicted binder to the AKT1 kinase, positioning it ...

An AI-assisted design pipeline produced the gallium-68 PET tracer Ga-DOTA-FZPF, which targets PARP-1 and has now completed a first-in-human evaluation ...

Chemists have fused nitrofuran groups onto ciprofloxacin to create hybrid antibiotics up to sixteen times more potent than the original ...

New research shows that gasdermin D pores formed during pyroptosis can admit selectively designed caspase inhibitors, allowing the inflammatory cell ...

A systematic review of 66 zinc(II) Schiff base complexes shows that octahedral geometry and red-shifted imine infrared signatures predict potent, ...