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computional chemistry

Druggability studies

Druggability — the likelihood of being able to modulate a target with a small-molecule drug — is crucial in determining whether a drug discovery project progresses from 'hit' to 'lead'. With only 10% of the human genome representing druggable targets, and only half of those being relevant to disease, it is important to be able to predict how druggable a novel target is in early drug discovery.

Selvita offers conduction of druggability studies related to a target chosen by the customer.

Our experienced and highly skilled team of computational chemists offers following scope of analyses:

  • Site score – assessment of the general binding properties of a site
  • Drug score - assessment of the binding properties of a site for drug-likeness of ligands
  • Volume – volume of a site in Å3
  • Enclosure – assessment of the curvature of the binding site
  • Relative measurement of hydrophilic character of a site Relative measurement of hydrophobic character of a site
  • Contact – relative measurement of how strongly the average site point interacts with the surrounding receptor