Chemspace General Fragments Description Fragment-based approach - PowerPoint PPT Presentation

Chemspace General Fragments

Description Fragment-based approach has emerged as a powerful tool in modern drug discovery. Most of the hits from conventional screening would hardly fit the Lipinski rules, not to say the Ro4. Thus, stricter rules have been proposed – first of all, to increase the potential quality of the obtained hit. At the same time, small library could cover relatively high area of chemical space since the final drug could be a combination of several fragments. Fragments are widely used in various, sometimes very specific, research projects. Discover Chemspace fragments subsets that can be applicable in NMR -assisted and RSA -assisted screening.

Selection Chemspace General Fragments library consists of compounds that Comply with Ro3 • No PAINS, “toxic” and reactive moieties* • *Please see also our Covalent Fragments set that go beyond this library. Library size : 86 837 in-stock compounds 1 244 258 make-on-demand compounds You can order full set or selected subset based on your criteria; all compounds are supplied as powders, solutions, or dry films. Please contact us at sales@chem-space.com for more information.

PhysChem properties Heavy Atoms TPSA 100 100 80 80 % of compounds % of compounds 60 60 40 40 20 20 0 0 9 12 15 18 21 24 0 20 40 60 80 100 Fsp 3 Rings 50 100 40 80 % of compounds % of compounds 30 60 20 40 10 20 0 0 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1 1 2 3 4

Chemspace Compound sets Discover our Fragment Libraries : General Fragments Fluorine and Heavy Fragments • • 3D-Shaped Fragments Selected Fragments • • Acid and Amine Fragments Singleton Fragments • • Covalent Fragments Saturated and Spiro Fragments • • All libraries’ names are clickable links. Visit www.chem-space.com/flyers to find more Chemspace presentations!

Chemspace Compound sets Discover our Screening compounds : ChEMBL analogs High QED compounds • • CNS-Focused library Phenotypic Screening set • • Covalent Modifiers PPI Modulators • • Drug Impurities Pre-Plated compounds • • Drug Repurposing RNA-Targeted library • • Framework-Derived set Virtual Screening set • • All libraries’ names are clickable links. Visit www.chem-space.com/flyers to find more Chemspace presentations!

Thank You! The Chemspace Team