AI for small molecule drug design - RNA2smol

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

RNA-Ligand Interaction

• 👍 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.

🔑 RNA-ligand conjugation → RNA Delivery Optimization

• 👍 [RNA Therapeutics] 2025 Nature Reviews | Drug Disc. - RNA chemistry and therapeutics

• 👍 [GalNAc] 2018 NAR - GalNAc-siRNA Conjugates: Leading the Way for Delivery of RNAi Therapeutics

• [Example of delivery optimization study] 2026 Cell - LUMI-lab: A foundation model-driven autonomous platform enabling discovery of ionizable lipid designs for mRNA delivery. 公众号介绍