AI-ACCELERATED DRUG DISCOVERY

Scientific Publications

July 19, 2024

Ticagrelor increases its own potency at the P2Y₁₂ receptor by directly changing the plasma membrane lipid order in platelets

April 10, 2024

A novel fatty acid analogue triggers CD36–GPR120 interaction and exerts anti-inflammatory action in endotoxemia

March 16, 2024

ArtiDock: fast and accurate machine learning approach to protein-ligand docking based on multimodal data augmentation

January 3, 2024

Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets

June 15, 2023

Pharmacophore modeling docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors

June 5, 2023

Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers

February 12, 2023

Plasma membrane lipid bilayer is druggable: Selective delivery of gemcitabine-squalene nano-medicine to cancer cells

February 10, 2023

Discovery of novel antituberculosis agents among 3‐phenyl‐5‐(1‐phenyl‐1H‐[1,2,3]triazol‐4‐yl)‐[1,2,4]oxadiazole derivatives targeting aminoacyl‐tRNA synthetases

December 4, 2022

Organelle specific fluorescent phenomics and transcriptomic profiling to evaluate cellular response to tris(1 3 dichloro 2 propyl) phosphate

November 25, 2022

3DProtDTA: the deep learning model for drug-target affinity prediction based on the residue-level protein graphs

November 19, 2022

Novel fat taste receptor agonists curtail progressive weight gain in obese male mice

July 25, 2022

Identification of dual-targeted Mycobacterium tuberculosis aminoacyl-tRNA synthetase inhibitors using machine learning