Your program
Target context, candidate compounds, existing data, and the decision your team needs to make.
Computational drug discovery
Better-supported decisions, from molecule to compute.
ATTMOS combines specialized molecular modeling, scalable scientific computing, and direct scientific collaboration—configured around your program.
Peer-reviewed methodsFlexible deploymentScientist-to-scientist
POSE CONFIDENCE0.87
RESOURCE FITGPU · 4×Ready to run
01
Model. Refine.
Prioritize.
Start with your scientific challenge
One connected path—not a menu of disconnected tools.
Choose the point where your program needs more confidence. ATTMOS brings the appropriate workflow, compute, and scientific support together.
01
Find promising starting points
Hit Identification
Move from a broad compound set to better-supported hit candidates.→
02Make the next molecule count
Lead Optimization
Improve lead-series decisions with physics-based modeling and target-tailored force fields.→
03Put the right compute behind it
Scientific Computing
Run scientific workflows across the resources that best fit the job.→
See the workflow
From scientific question to ranked next steps.
See what enters the ATTMOS workflow, how modeling and computing work together, and what the discovery team receives.
Follow the workflow ↓ ATTMOS / WORKFLOW
PRODUCT FILM · 00:4701
Begin with your
scientific question
POSE 014ΔG −9.2RANK 03
00:47
How it works
One workflow. Four clear stages.
Scientific workflows
Screen, dock, refine, or estimate free-energy changes with a method suited to the question.
Right-fit compute
VCM directs CPU and GPU workloads across internal, cloud, and shared resources.
Ranked next steps
Review better-supported candidates and focus synthesis, testing, and expert attention.
Designed for clarity: the workflow keeps the scientific question visible from initial inputs through modeling, orchestration, and program decisions.
01
Hit identification
Prioritize stronger starting points.
ATTMOS combines virtual screening, molecular docking, and physics-informed pose refinement to help discovery teams prioritize candidates for further evaluation.
RefinaInternal scientific toolScreening workflowsAvailable by engagement
02
Lead optimization
Evaluate molecular changes before committing every option to synthesis.
Alchemical free-energy workflows, automated force-field development, and scalable execution help teams make better-supported lead-series decisions.
AFFDOFree branded demo ↗FE-WorkflowResearch workflow
03
Scientific computing infrastructure
Use the compute resources that fit the job.
VCM orchestrates CPU- and GPU-based scientific workflows across internal clusters, public cloud, and shared computing resources—with project-based execution and cost-aware resource selection.
VCMScientific workflow orchestrationATLASCompute environment
Evidence, not adjectives
Built on scientific rigor and real collaboration.
AFFDO method
Scientific methodology developed for automated force-field optimization.
IDEAYA Biosciences
Applied computational science in a real discovery setting.
NIH Fast-Track SBIR
Support for advancing the technology and its application.
ACCESS resources
Compute access designed for demanding scientific workloads.
Ways to work with ATTMOS
Start at the level that fits your team.
Explore the science
Review methods, resources, and program perspectives.
Read updatesSee a workflow
Use the AFFDO demo or request a focused walkthrough.
Launch AFFDO demoBring a program
Structure a contract project or scientific collaboration.
Discuss your programPlan infrastructure
Connect workflows to the computing environment you use.
Talk with the teamStart with the problem
Bring us the scientific question—not a product selection.
Tell us where your program is getting stuck, what data and infrastructure you already have, and what decision you need to make.