SkelGen is a sophisticated application for the de novo design of molecules to bind into an active site or receptor on a protein target. |
SkelGen can operate with protein structural data or a virtual representation of an active site derived from ligand information. Either using its own routines or in conjunction with the scientist user, a number of strategies for binding pharmacophores into the site can be developed. These strategies permit the incorporation of prior knowledge and the user’s insight into the design process. SkelGen is then run multiple times to produce a series of chemical scaffolds designed to fit into the active site. The majority of the generated compounds are synthetically tractable.
SkelGen provides access to around one trillion low molecular weight, drug-like molecules compared with a few million structures in a typical chemical library. Since such a large chemical space is explored by SkelGen, most designed structures are patentable.
See a SkelGen visualisation
Other applications of SkelGen