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

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