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The current release of the REAL database comprises over 1.2 billion molecules which comply with “rule of 5“ and Veber criteria: MW≤500, SlogP≤5, HBA≤10, HBD≤5, rotatable bonds≤10, and TPSA≤140.

REAL database, 1.2Bn cpds, SMILES

Despite its size, the REAL database is easy to work with. Along with SMILES and catalog IDs, you can find for each REAL molecule important physicochemical parameters (MW, sLogP, HBA, HBD, etc.,), structural alerts (PAINS, Brenk, and Eli Lilly medchem rules), relation to the REAL compound libraries, and type of chemistry and, therefore, an effort, utilized for the synthesis (“s”, simple chemistry, standard effort, “m”, advanced chemistry, high effort). The database allows you to link the end structures with the corresponding building blocks. Besides mining the entire REAL database, you can conveniently prepare its subset for further processing by selecting first the preferred building blocks and then extract their REAL derivatives.

REAL compounds

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