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Do early phase drug discovery lightning fast

Mcule integrates the purchasable chemical space with molecular modeling tools.
Find the best drug candidates for your project with just a few clicks.

Hit identification

Hit Identification

Build structure- and ligand-based virtual screening workflows and design screening libraries by putting together molecular modeling tools like LEGO bricks.

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Compound Sourcing

Mcule Compound Sourcing

High quality compounds database,
advanced compound selection,
automated price optimization and
professional delivery.

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Lead optimization

Lead Optimization

Molecular docking, scaffold hopping, toxicity checker, property profiling and more!
Ready-to-use modeling applications to test your ideas.

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How it works

"Mcule is your ready-to-use drug discovery platform. We have built Mcule to enable scientists to identify, optimize and order hits and leads faster. We have therefore integrated molecular modeling tools, the highest quality compound database, IT infrastructure and compound procurement service with a very simple web interface. You can run virtual screens to identify new hits and use modeling applications to improve their affinity and other properties. It is up and running and you can immediately get access by signing up below."
— The Mcule team

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How mcule works


March 4, 2014

Mcule Research Accelerator Program

Mcule accelerates early-phase drug discovery by its integrated molecular modeling tools, computational capacity and high-quality compound database. In the framework of our Mcule Research Accelerator Program, we are providing powerful molecular modeling tools

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December 16, 2013

About Instant Quote

Instant Quote is an end-to-end online solution for quote generation, ordering and tracking. It basically spans the whole procurement process that is painful and time-consuming...

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December 9, 2013

What would you rather do?

If you like administration, please stop reading now. Otherwise, find out more about Mcule's brand new product: INSTANT QUOTE. It will make screening compound ordering a joy.

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"I can't think of any searchable online catalog with attention to detail that's comparable to mcule.com - both usability and functionality"
Alex Clark, Founder of Molecular Materials Informatics
"The service of mcule.com helped our company to find compounds quickly and smoothly."
Michelle Butler, Senior Research Scientist at Microbiotix, Inc.


Hit identification tools

  • Docking (Vina)
  • Diversity selection
  • Basic property filter
and more...

Compound Sourcing

  • Find chemicals
  • Next-day quote
  • Single package
  • Purchase large collections
  • Custom reformatting

Partners and Press