To create UORSY Steroid-like library, we have utilized a combination of two approaches: ligand-based search and molecular docking. For the library, we selected from Protein Data Bank all available structures of common steroid targets. Contemporaneously, based on ChEMBL database and the literature data, we created a database of steroid-related activities divided into clusters by a common chemotype. Pharmacophore search and flexible molecular docking were performed utilizing UORSY in-stock screening compound collection. As a result, the set of 20,807 compounds was obtained.
Physicochemical profiles of UORSY steroid-like library:
130<MW<600; 0<HbA<11; 0<HbD<5; -4<logP<9; 0<RotBonds<12, TPSA<191.
UORSY steroid-like library is available in stock and could be delivered within 2 weeks in any customer-preferred format: as powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates. All compounds have a minimum purity of 90% assessed by 1H NMR; analytical data is provided.
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