This web interface provides generated molecules, stemming from 10 different ML frameworks, along with their calculated properties. ML-generated molecules with desired structures and properties can be retrieved with the help of a drawing widget. If a specific search leads to unsatisfactory results, you can create new molecules on demand. For more information please read our paper; see also DTA Atlas: A massive-scale repurposing library

  • Similarity
  • H Donors
  • H Acceptors
  • Amw
  • Logp
  • Rotatable Bonds
  • Saturated Rings
  • Lipinski's rule of 5
  • Bridgehead
  • Heterocycles
  • Rings
  • Zinc Id