骨架化合物库

Scaffold selection and prioritization are performed by means of organic and analytical chemistry approaches (reaction-oriented scaffold design) where chemical scaffolds are viewed as structural cores with several diversity points. Their chemical modifications result in a number of intermediates/building blocks, subsequent functionalization/decoration of which provide final compounds. Retrosynthetic rules can be applied to isolate synthetically relevant scaffolds from compound sets.

Key features of the scaffold database:

1. Maximum structural diversity and rare chemotypes selection
2. The novelty for all scaffolds and potentially promising compounds verified with patent search (privileged IP position) and similarity to molecules included in the eMolecules database
3. The number of variation points kept within 2-3 per scaffold, preference given to structures with one variation point per cycle
4. Several structural physicochemical filters were applied (modified Lipinski and Veber rules, etc.)
5. In-house MedChem structures filtering was also employed
   In order to improve the quality of final compounds, careful design, and strict selection of chemically diverse building blocks for scaffold decoration are performed with the reference to published criteria. Lead-oriented synthesis principles to enhance our HTS Compound Collection with high-quality drug-like screening compounds possessing optimal physicochemical properties are applied.