Medicinal chemistry & drug discovery
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- Therapeutic Applications of Natural Products in Biomedicine and Pharmacotherapy
- Harnessing Machine Learning for Accelerated Drug Discovery: Opportunities and Unmet Challenges
- Ingrilimine, a novel marine cytotoxic and apoptotic cyclic imine toxin with a high affinity and dual activity on human α7 nicotinic acetylcholine receptor
- Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE
- SMDD-Bench: Can LLMs Solve Real-World Small Molecule Drug Design Tasks?
- A multi-agent system for automating scientific discovery
- Accelerating scientific discovery with Co-Scientist
- SigmaFormer : Augmenting transformer encoders with COSMO sigma profiles for pure component property prediction
- s_mmpbsa: A Lite and Cross-Platform MM-PBSA Program
- Protocol for analyzing potential targets of environmental pollutants in human diseases using network toxicology and molecular docking
- SmileyLlama: modifying large language models for directed chemical space exploration