AI-ACCELERATED DRUG DISCOVERY

Scientific Publications

May 29, 2025

ArtiDock: accurate machine learning approach to protein-ligand docking optimized for high-throughput virtual screening

May 16, 2025

Sampling and ranking of protein conformations using machine learning techniques do not improve the quality of rigid protein-protein docking

May 15, 2025

Leveraging large language models for literature-driven prioritization of protein binding pockets

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