Chemspace ChEMBL sets Description Searching analogs to compounds - PowerPoint PPT Presentation

Sep 21, 2023 •276 likes •338 views

Chemspace ChEMBL sets Description Searching analogs to compounds with the known activity is helpful in hit expansion and repurposing projects. ChEMBL database has become an important reference tool containing an information on potency,

Chemspace ChEMBL sets
Description Searching analogs to compounds with the known activity is helpful in hit expansion and repurposing projects. ChEMBL database has become an important reference tool containing an information on potency, binding, ADME/T, and pharmacology of small molecules. For referencing, we have prepared the library of in-stock compounds that are listed as actives on ChEMBL. For hit expansion studies, we have selected compounds that are highly similar to ChEMBL actives. Custom selection is available for the compounds of interest.
Selection We calculated similarity using Morgan fingerprints of radius 2, length 1024. We picked only compounds that have Tanimoto similarity coefficient to ChEMBL active higher than 0.6. In-stock sets are downloadable from our website: www.chem-space.com/compounds/chembl-analogs For Make-on-Demand sets please contact us at info@chem-space.com Library size : 117 445 ChEMBL actives available from Chemspace stock; (expandable up to 150 000) 2 725 205 analogs to ChEMBL actives on Chemspace available in stock. (expandable up to 7 200 000) 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.
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

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