Ai for Drug Discovery (Cloud Pipeline)

This agent speeds up drug discovery by orchestrating genomics, multiomics, and cheminformatics workflows on the EPAM Cloud Pipeline. It offers a suite of tools for what chemists do to molecules, including similarity search, physical property calculation, prediction of biological activity and ADMET properties, and docking molecules into biological targets. It also provides a full compute environment with personalized tools such as Jupyter and RStudio, compute clusters, and production pipelines.

The system works as a Gene2Drug agent. Given a goal from a scientist, such as finding a drug for a gene, it reads gene IDs, maps them to proteins, identifies binding sites or invokes folding algorithms, runs virtual screening and docking, post-processes hits with predictive models, and proposes synthesis pathways for lead candidates. This reduces the cost and time to bring new drugs to market, raises scientist productivity, and makes analysis of large genomic and chemical datasets more efficient. It integrates with on-premise SSO, databases, and clusters, with Google Multiomics Suite, Collibra, and NVIDIA, and supports Nextflow, WDL, CWL, and Snakemake.