3D Shape Diverse Fragment Library
Unique shape diversity among 3D molecules
1 200 compounds
Enamine has been working on synthesis of new sp 3-rich heterocycles and expanding of spirocyclic chemistry already over 15 years. Our own research in this area enabled synthesis of large variety of 3D shaped molecules that are well represented in stock Screening Collection. Design and synthesis of aliphatic conformationally restricted core molecules (often exclusive only to Enamine) followed by parallel chemistry modification, led to a number of readily available analogs; that is a crucial point in fragment hit optimization and follow-up stage.
- Ro3 compliant fragment set was refined with strict structural filters and F sp 3cut-off at 0.35
- Three-dimensionality criteria were applied: npr1≥ 0.15; npr2≥ (1.15 – npr1) (see PMI plot 1)
- K-mean clustering of preselected 8 000 3D fragments was performed using npr1 and npr2 values. Only 1 200 centroid molecules were included in the final set (see PMI plot 2)