Plexus Labs
One Platform | Zero Friction
The Complete Discovery Ecosystem
A seamless, high-performance platform that puts the entire computational drug discovery stack right in the browser. Unite research teams with real-time collaborative workspaces, a native 3D molecular studio, and intelligent workflows powered by classical machine learning and agentic AI. Orchestrate end-to-end discovery through direct integration with leading open-source and commercial scientific software — all from a single command center.
Drug Discovery Tools Were Never Designed to Work Together
The friction of disjointed workflows costs researchers thousands of hours.
warning Current Reality
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Siloed data requiring manual export/import between PyMOL and analysis tools.
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Complex script management across different environments.
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Lost context during team handoffs and disparate documentation.
check_circle Plexus Labs
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Unified data fabric connecting visualization, simulation, and analysis instantly.
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Visual node-based workflow builder requiring zero scripting overhead.
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Real-time collaborative workspaces with integrated annotation.
Everything Researchers Need. One Interface.
High-performance tools integrated natively into a modern SaaS environment.
Browser Native
Zero installation. Runs directly in the browser. Eliminate software deployment and maintenance with no platform-specific installers, version upgrades, compatibility issues, or license management. Access the platform instantly from any modern web browser on any operating system.
Live Collaboration
Designed for collaborative discovery. One project. One shared workspace. Teams can work on the same project simultaneously while molecular spreadsheets and the 3D Studio stay perfectly synchronized. Whether you're reviewing results, brainstorming ideas, or presenting to stakeholders, everyone sees every detail in real time.
Molecular 3D Studio
A high-performance, browser-native molecular manipulation studio engineered for serious research. Seamlessly synchronized with molecular spreadsheets, it combines an extensive suite of molecular visualization and editing tools with capabilities such as interactive visualization of multi-million-atom structures, low-latency trajectory streaming, publication-grade rendering, and much more.
Responsible AI
AI is most powerful when grounded in science. Build machine learning workflows directly within your molecular spreadsheets, combine predictive models with physics-based simulations, and harness Generative AI and Agentic AI to create robust, explainable, and reproducible computational pipelines.
Pick an Expert for Every Task
No single molecular modelling tool excels at everything. Our platform lets you tailor your workflows by choosing the right tool for each task. Access multiple tools and versions instantly, compare results side by side, and switch effortlessly between them without the operational overhead
More Power to Open Source
Open source molecular modelling tools have always been remarkably capable, often matching or exceeding commercial alternatives. Yet getting them into production remains a challenge. Installation, dependency management, configuration, job setup, monitoring, and result analysis consume valuable research time before any science can begin.
We kept the power and removed the complexity. Every tool is preconfigured and ready to use, enabling researchers to launch simulations, monitor progress, and analyze results from a single, unified interface in just a few clicks.
Launch Complex Workflows in Minutes
Construct advanced computational pipelines visually. Connect data import, molecular docking, MD simulations, and AI analysis blocks without writing a single line of boilerplate code.
- hub Drag-and-drop node builder
- speed Automated cloud execution
From raw data to running simulations
Unified interface for all key tasks
Ready to deploy out of the box
Accelerate Discovery.
Not Tool Management.
Join leading computational chemistry teams building the next generation of therapeutics.
Request a Custom Demo