Chemspace Virtual Screening Set Description Virtual screening (VS) - PowerPoint PPT Presentation

Chemspace Virtual Screening Set

Description Virtual screening (VS) has been a tool to identify primary hits, to study structure-activity relationship, and to tweak the structures using scaffold hopping, – to name a few. VS enables screening of large compound collections without actually having them on the shelf. High quality of compounds for virtual screening is as important as for the ‘wet lab’ experiments. Therefore, we created a Chemspace Virtual Screening set by selecting blending compounds with favorable physicochemical profiles and high QED with known bioactives from ChEMBL and their analogs.

Selection Chemspace Virtual Screening set : 1) High-QED – compounds with Quantitative Estimation of Druglikeness of ≥ 0.9; 2) ChEMBL actives – full analogs to active compounds from ChEMBL; 3) ChEMBL analogs – compounds that have high similarity to actives from ChEMBL. Library size : 5 053 840 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 MW SLogP 45 50 40 % of compounds % of compounds 40 35 30 30 25 20 20 15 10 10 5 0 0 240 270 300 330 360 390 420 450 480 510 0 1 2 3 4 5 6 Heavy Atoms count TPSA 70 50 60 % of compounds % of compounds 40 50 30 40 30 20 20 10 10 0 0 16 20 24 28 32 36 20 40 60 80 100 120

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