Medicinal chemistry & drug discovery
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149 studies
- Computational identification of potential GLP-1 receptor agonists from marine natural products for nutraceutical applications in diabetes and obesity management
- Utilising digital technologies for mycetoma management: A comprehensive review of advances and opportunities
- Oleanane- and Noroleanane-Type Triterpenoid Saponins from the Seeds of Camellia japonica
- DprE1 inhibitors in tuberculosis: integrating structural binding determinants, IC50–MIC translation, and physicochemical constraints for rational drug design
- Dual‐Target Repurposing Against Chikungunya Virus: Molecular Docking and Dynamics Reveal Bictegravir and Oxacillin as Promising Leads
- Lipid and Carbohydrate Modifications Enhance Potency of Antisense Oligonucleotides Targeting Oncogenic KRAS
- Triterpenoid saponins from the aerial parts of Phytolacca americana and their anti-influenza A virus activity
- What Method and Library Size Is Best for Fragment Screening?
- LTVAE: Hybrid LSTM–Transformer VAE Architecture for Molecular SMILES Representation
- Conversational Multi-Agentic Network-Driven Disease Module Identification and Drug Repurposing Prediction With ChatDRex: Platform Development Study
- Computational Prediction of Ligand-Binding Sites of Proteins by Combining Hydrophobic Area Search and Residue-Based Scoring
- Letter to the Editor: Structural Revision of Previously Reported Three Flavanone Glycosides Based on Empirical Rules for Substituent-Induced ¹³C-NMR Chemical Shifts
- Causal discovery and inference in COVID-19: A multiscale longitudinal analysis using mixtures of DAGs
- Baseline-referenced plasma metabolomic trajectories during early post-exercise recovery: A secondary analysis of public human exercise metabolomics data
- Physicochemical, Bioactive and Technofunctional Properties of Instant Black Mashua Flour Processed by Extrusion and Drum Drying
- Stick–Slip Behavior of Ethenzamide-Based Binary Powder Mixtures Evaluated Using the Shear Cell Method: φCSL as a Robust State Parameter
- Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design
- Green Ultrasound-Assisted Extraction of Podophyllotoxin from Juniperus scopulorum Needles
- (Hemi)synthesis of ribazole-2′,3′-cyclophosphate: a key building block in cobamide chemistry
- Preventing oxaliplatin-induced peripheral neuropathy with a Pt(IV)-Mn(II) prodrug: Toxicity, behavioral and X-ray fluorescence microscopy studies
- Bone morphogenetic protein 4 meets artificial intelligence: a comprehensive review of AI-driven advances in drug discovery, structural modeling, and clinical translation
- Novel inhibitors of HSV-1 protease effective in vitro and in vivo
- Advancing Blue‐Light Photoactivatable TAM Kinase Inhibitors for Cancer Treatment: Challenges in Using π ‐Extended Coumarins as Photocleavable Protecting Groups
- Synthesis, characterization and biological evaluation of newly designed silver(I)-N-heterocyclic carbene (NHC) complexes
- Performances and Critical Limitations of Docking and Protein–Ligand Interactions for Efficacy-Driven Virtual Screening Targeting Class A GPCRs