AI Autopilot for Computational Chemistry on AWS
Fovus benchmarks every docking run and screening job, then auto-assigns the GPU fleet, Spot strategy, and scale to move through DMTA cycles in hours instead of weeks.
The challenges
Computational chemists spend as much time managing cloud logistics as they do on science. GPUs needed for docking and molecular dynamics are scarce and expensive, and a strategy tuned for one workload — a single ligand-receptor docking run — can be badly wrong for another, like a 500-million-compound virtual screen. Without the right HPC strategy, teams either pay for oversized GPU clusters sitting partially idle, or watch large-scale screening jobs take days when they should take hours. Scaling cluster size for GPU-heavy campaigns is especially hard without deep cloud expertise, capping the scale of screening a team can realistically attempt and stretching DMTA cycles that should be accelerating discovery, not slowing it down.
How we help
A strategy tuned for a single docking run and one tuned for a 500-million-compound screen look nothing alike — Fovus auto-determines the right one for each job, minimizing runtime and cost with zero manual tuning.
Fovus auto-scales cluster size and parallel tasks across multiple cloud regions and availability zones, launching clusters of thousands of nodes in minutes to massively parallelize large-scale virtual screening.
Fovus analyzes Spot pricing, availability, and interruption dynamics to automatically apply the best Spot strategy, cutting cost further while auto-requeuing any disrupted task to protect result integrity.
Fovus auto-updates benchmarking data and refines HPC strategy as new GPU generations and cloud infrastructure roll out, sustaining cost and performance gains as hardware evolves.
Deploy with a single command, a few clicks in the web UI, or integrate serverless HPC directly into in-house software with the Fovus Python API. No cloud management — pay only for runtime.
The numbers behind the Autopilot
What computational chemistry teams see running docking and screening on Fovus and AWS
Business Impact
Computational chemistry teams running docking and screening on Fovus are seeing dramatic results: Chemspace cut time-to-insight for large-scale compound screening by 112x at 85% lower cost, while Beren Therapeutics accelerated DMTA cycles 4x at 5.5x lower cloud spend. Benchmarked separately, Fovus delivers GPU-accelerated docking for as little as $0.95 per 10,000 ligands screened, and molecular dynamics with GROMACS or OpenMM for as little as $6.59/µs.
Your next screen could be next.
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