Applying the ATOM drug discovery platform to small-molecule antivirals (Annual Report)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
The objective of this project is to advance our understanding of the ML approaches needed to find the most potent inhibitor through an AI guided search that simultaneously optimizes for limited off-target safety activity and desirable pharmacokinetics (PK) properties. The methods will be tested for inhibiting SARS-CoV-2 activity through inhibition of the main protease as a demonstration, but the methodology will be developed to apply to any biothreat target using a small-molecule protein binding-based intervention, with limited experimental data. Computational experiments are conducted using our ATOM generative molecular design (GMD) loop software, which is the implementation of our AI/ML drug design pipeline.
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- DOE Contract Number:
- AC52-07NA27344
- OSTI ID:
- 1874551
- Report Number(s):
- LLNL-SR-836921; 1056422
- Country of Publication:
- United States
- Language:
- English
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