Chemspace 3D-Shaped Fragments Description The shape of the - PowerPoint PPT Presentation

Chemspace 3D-Shaped Fragments

Description The shape of the molecule is an important factor in its affinity to the binding site. Thanks to its shape, the molecule could become a specific “key” to the host molecule. Fragment libraries mostly consist of rod -like and flat molecules, with other shapes ( spherical or disc -shaped) being highly diluted. The shape of fragments makes them more conformationally rigid which contributes to the unambiguity of the interaction with the target. It is also important that rigid 3D-shaped molecules not necessarily have high fsp3 value: dimensional orientation is more significant than a saturation degree of the molecule. We have selected 3D-shaped compounds that have the disc - or sphere -like shapes. We used Plane of Best Fit (PBF) and Principal Moments of Inertia (PMI; also normalized sum of PMIs - NPR) as descriptors to reflect the shape of the molecule.

Selection From Chemspace Selected Screening collection we picked the compounds with following characteristics: PBF ≥ 0.6 • 1.8 NPRsum ≥ 1.1 • Disc-like and Sphere-like form • 1.6 NPR sum 1.4 Library size : 4 021 in-stock compounds 1.2 29 043 make-on-demand compounds 0.6 0.8 1 1.2 1.4 PBF You can order full set or selected subset based on your criteria; Chemspace 3D fragments distribution all compounds are supplied as powders, solutions, or dry films. in NPRsum-PBF coordinates Please contact us at sales@chem-space.com for more information.

PhysChem properties Heavy Atoms TPSA 50 50 40 40 % of compounds % of compounds 30 30 20 20 10 10 0 0 6 9 12 15 18 21 24 0 20 40 60 80 100 Fsp 3 Rings 40 50 40 % of compounds 30 % of compounds 30 20 20 10 10 0 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1 0 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