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Hit identification

Mcule's Workflow Builder is a cost-effective, cloud-based solution for identifying new chemical starting points by structure- and ligand-based virtual screening and screening library design.

Comprehensive set of drug discovery tools that can be used as LEGO bricks to build up complex workflows

Modeling tools

  • Structure-based virtual screening (Docking (Vina))
  • Ligand-based virtual screening (FTrees Visual Similarities)
  • Physicochemical property filter with high quality descriptors (ChemAxon)
  • Pioneer technologies in web based molecule visualization
  • Large-scale molecular diversity selection
  • Continuously growing modeling toolkit
  • Integrated with 35M+ purchasable screening compound database

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Molecule collection management

  • Store, modify, delete, merge, import, export and share molecule databases and libraries
  • Permanent and automated storage of search / screening results
  • Intuitive collection and result visualization with multiple views
  • Display / undisplay properties and search results, fast sorting capabilities

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Easy-to-use, cost effective, full solution designed for both professionals and beginners

It's online

  • Extremely easy web interface
  • Download not required
  • Installation not required

Cloud computing

  • Unlimited computational power & storage
  • Hardware not required
  • Maintenance not required

Subscription-based pricing model

  • Access the tools you need and when you need
  • 1, 3, 6, 12 month subscriptions
  • Subscribe online with just a few clicks

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Learn about Hit identification on Mcule's online documentation site »

You can download the full Mcule database »


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Ed, the chemist, has a new project. He needs new chemical starting points that inhibit his target. Ed runs a virtual screen at mcule.com and orders the best hits. He identifies a new hit that inhibits his target and is suitable for further optimization.

"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
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