Lead Discovery

Lead discovery via virtual screening is at the heart of what we do. Virtual screening means one searches databases to propose short lists of molecules for biological testing, some of which will be active.

We help you identify leads, chemical starting points to enter a lead optimization project. This may be a new project, or a mature one for which you’d like to find a backup scaffold. Some of our successful collaborations with clients include:

  • Beginning with the Xray structure of the protein target, one for which no ligands were known, we used virtual screening to identify a number of hits in multiple distinct lead series
  • Beginning only with known SAR around a series which was already in the clinic, we identified multiple structurally-distinct series with similar biological properties
  • Created a 3D pharmacophore model based on multiple series (some in-house, some external) and used that model to identify a novel lead

We can search your internal collection (after building a 3D database of your compounds), or we can search collections of commercial compounds, such as those at eMolecules.com

"Phenytoin was the product of a search among nonsedative structural relatives of phenobarbital for agents capable of suppressing electroshock convulsions in laboratory animals."
—Description from Goodman & Gilman of the original report of Merritt & Putnam, 1938—the first example of virtual screening

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