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TD-GPT: Target Protein-Specific Drug Molecule Generation GPT
- Citation Author(s):
- Submitted by:
- Zhengda HE
- Last updated:
- 15 April 2024 - 3:45am
- Document Type:
- Presentation Slides
- Event:
- Presenters:
- Zhengda HE
- Paper Code:
- BISP-L8.3
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Drug discovery faces challenges due to the vast chemical space and complex drug-target interactions. This paper proposes a novel deep learning framework TD-GPT for targeted drug molecule generation. TD-GPT comprises a linear Transformer for drug-target affinity prediction, an affinity-enhanced protein encoder using sequences, and a target-specific attention module in the molecular Transformer decoder. Experiments demonstrate TD-GPT’s efficiency in generating valid, novel molecules with high affinity and specificity for desired targets without target fine-tuning. The model provides a new paradigm for accelerated, cost-effective drug discovery.