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  1. Compound database

    • up-to-date
    • searchable
    • carefully curated
    • commercially purchasable compounds
    • rigorous molecule registration
  2. Search / Screen

    • simple searches and virtual screening
    • flexible, integrated screening workflows
    • unlimited computation resources (cloud)
    • molecule collection management
      (hit lists, search results, libraries)
  3. Order

    • ordering large collections
      (e.g virtual screening hit lists)
    • ordering from multiple suppliers
    • easy and flexible purchase list selection
    • single package delivered to your door

Mcule presentations at the 243rd ACS National Meeting

mcule.com: A public web service for drug discovery

Registration system of mcule: InChI is the key

Seeking novel JAK1 inhibitors: A case study of using drug discovery tools at mcule.com

GPCR fragment design: A case study of using drug discovery tools at mcule.com

What can you do at mcule.com?

  • identify new drug candidates by virtual screening
  • run computationally intensive calculations
  • test and compare the efficiency of different screening tools
  • manage molecule collections
  • order compounds
  • extend your compound library with diverse scaffolds

How can mcule help you?

  • molecular modelling services (docking, pharmacophore searching, QSAR, similarity / diversity searching)
  • hit identification and lead optimization
  • compound registration and database management services
  • custom / focused / targeted library design / selection
    • GPCRs, kinases, ion channels, proteases
    • fragment / leadlike / druglike libraries
    • diverse subsets
  • physicochemical property filtering - improving ligand efficiency
  • providing a platform for collaborative / multisite drug discovery projects
  • consultancy

Why mcule?

  • many years of industrial and academic drug discovery experience
  • one of the largest ever docking-based virtual screen yielded novel histamine H4 receptor chemotypes (J. Med. Chem. 2008, 51, 3145-53)
  • experimental validation of our GPCR fragment library yielded 100% hit rate

Free account

Create a free account to start using mcule.com and get unlimited access to simple searching tools and limited access to more powerful tools.