Databases

Databases

Cresset has a number of collections of structures at its disposal both internal and from commercial sources.

Molecule database

Our Molecule database has been created from a collection of 3.8 million compounds available from commercial suppliers. You can use our fixed price services to search the database for new hits and leads that are structurally different to known ligands but exhibit similar Fields. More than 50 customers already have and they report success rates of 80%.

Moiety database

Our Moiety database has been created by fragmenting commercially available compounds and is a fantastic source of new directions for existing and new projects. Use our fixed price services to search the Moiety database and kick start your project.

WDI

Thomson Reuters' World Drug Index database - the authoritative index for marketed and development drugs

Create your own custom Field database

Our FieldScreen and FieldStere programs also have an optional Database Generator package which can be used to add your own proprietary compounds and fragments derived from them to the software.

  • In FieldScreen, 100 low-energy 3D conformations are generated and molecular Fields are stored for each conformation. All of these Fields are stored and used when comparing molecules in a virtual screening run.
  • FieldStere uses a series of proprietary algorithms to split compounds into chemically sensible moieties for inclusion in its replacement moiety library. Each of the moieties is then available when looking for bioisosteric replacements.