BioDesign Libraries

All Libraries File#2 (2/4)
BioDesign Libraries
190337 compounds
Release: 2008-2016
Update: 2017-01
File#2 contains “BioDesign” libraries. Our “BioDesign” approach incorporates key structural features of known pharmacologically relevant natural products (e.g. alkaloids and other secondary metabolites) into synthetically feasible medicinal chemistry scaffolds. In order to identify the privileged pharmacophores, ring systems and linkers, we have carried out statistical analysis of structural features of natural products, marketed drugs, and drug candidates. Our research shows that saturated fused ring, spiro, and bridged systems with a tendency towards multiple chiral centers are highly privileged among natural products and marketed drugs yet these structures are very poorly represented in commercial libraries. We deliberately introduced these highly privileged elements in the design of novel synthetic molecules to deliver screening compounds with a higher level of saturation (av.Fsp3>0.5), multiple chiral centers (av.≥2), and a high diversity of natural product-like frameworks.sdf-icon