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Advanced tools to find and order molecules online

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


July 1, 2020

ULTIMATE database is now accessible through Pharmit!

Mcule's new ULTIMATE database has been recently made available on Pharmit’s virtual screening platform.

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April 28, 2020

Project-specific subsets of the ULTIMATE database are now available from Mcule!

Our cheminformatic team has created focused ULTIMATE libraries to jumpstart your project without the need to search in the full chemical database.

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April 9, 2020

Collection of 122 million novel and synthetically accessible compounds

Mcule introduces the 1st release of the ULTIMATE database. Mcule has officially launched its own developed database of novel and synthetically accessible compounds.

More info

What our users say about Mcule:

"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 Mcule platform helped us to identify novel DNA binding compounds efficiently!"
Prof. Antonio Randazzo, University of Naples "FedericoII"
"Mcule's modelling platform helped us to identify potential novel inhibitors of Zika virus."
Abdulmujeeb Onawole, Chemistry Department, King Fahd University
"The service of mcule.com helped our company to find compounds quickly and smoothly."
Michelle Butler, Senior Research Scientist at Microbiotix, Inc.

Sounds interesting? Why not start with our free package:

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 key customers