November 15-17, 2017
We compiled a hypothetical study for the poster session that aims to evaluate a software platform coping with the complexity of small molecule design (Marvin Live). The tool provides central management for innovative ideas and a framework to help track them. Decision support is based on predicted properties that:
- span phys-chem descriptors
- combine metrics like CNS MPO score
- use 3D overlay and modelling results conducted with KNIME
- and cross-check with available knowledge – i.e. collected from a variety of sources with rapid freedom to operate analysis and SAR by catalog, with ultra-fast searching of patent and compound catalog databases.
The study shows the potential evolution of a compound idea from a reference compound, to a synthesis candidate, through an example discovery project of 5-hydroxytryptamine receptor 6 (HTR6) ligands.