Syrris announced the release of Medstere, software for medicinal chemists that suggests novel bioisosteres for a lead compound. Medstere, developed in collaboration with Cresset Group, shortens lead optimization cycles by generating hundreds of non-obvious, drug-like alternatives to a known lead.
Medstere uses the 3D surface and electrostatic properties of molecules (Fields) to assess the similarity of structurally diverse alternatives to the lead compound. This allows novel and unexpected structural scaffolds,which have similar biological activities and properties, to be generated while avoiding conflicts with existing IP. Medstere scores the similarity of whole molecules, increasing the diversity of the results and overcoming the intrinsic pitfalls of scoring fragments only.
The interface creates a range of potential lead molecules from initial 2D or 3D lead structures, and the smart chemistry rules ensure that results are readily synthesisable. Medstere’s comprehensive database of fragments, built from commercially available compounds, and the ability to add corporate collections, generates significant structural diversity. Results are ranked and similar replacement fragments may be clustered together to allow rapid browsing. Precise analysis of the similarity of a lead to a suggested bioisostere is possible by viewing the detailed Fields and structures side-by-side.