AI for small molecule drug design - RNA2smol

(合作： Drug Companies, Computation Labs, Chemistry Labs)

RNA-Ligand Prediction

• Training on Docking Results
  • [AdaptiveFlow] 2026 Nature Biotechnology - AI-enhanced adaptive virtual screening of large libraries for ligand discovery
  • [CrossDock] 2020 Journal of Chemical Information and Modeling - Three-Dimensional Convolutional Neural Networks and a Cross-Docked Data Set for Structure-Based Drug Design
• 2026 Nature Biotechnology - Predicting small molecule–RNA interactions without RNA tertiary structures
• 2025 Nature Machine Intelligence - Deciphering RNA–ligand binding specificity with GerNA-Bind
• 2025 Nature Computational Science - RNAsmol: RNA–ligand interaction scoring via data perturbation and augmentation modeling. [Lu Lab Paper]
• 2024 Nature Machine Intelligence - Generation of 3D molecules in pockets via a language model.