A deep learning approach for rational ligand generation with toxicity control via reactive building blocks
P Li, K Zhang, T Liu, R Lu, Y Chen, X Yao… - Nature Computational …, 2024 - nature.com
Deep generative models are gaining attention in the field of de novo drug design. However,
the rational design of ligand molecules for novel targets remains challenging, particularly in …
the rational design of ligand molecules for novel targets remains challenging, particularly in …
SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration
Here we show that a Large Language Model (LLM) can serve as a foundation model for a
Chemical Language Model (CLM) which performs at or above the level of CLMs trained …
Chemical Language Model (CLM) which performs at or above the level of CLMs trained …