Practical way to start exploring REAL Database
REAL Diversity Set
Virtual screening of the ultra-large databases can be performed iteratively, starting with a small subset. Such a diverse subset can provide essential data to teach AI-based algorithms or already result in promising hits. We have created three REAL Diversity Sets (0.1%, 1%, and 10% of the REAL Database) that allow users to explore the REAL Database depending on their computational resources. The REAL Diversity Sets have molecules that comply with the Ro5 and Veber criteria: MW≤500, SlogP≤5, HBA≤10, HBD≤5, RotBonds≤10, and TPSA≤140 and fully represent the REAL Database. Once hits are identified, their REAL analogs can be found at enaminestore.com
REAL lead-like compounds
The lead-like subset of REAL Database has been obtained by filtration using the following molecular criteria: MW≤460, -4≤SlogP≤4.2, HBA≤9, HBD≤5, Rings≤4, RotBonds≤10. Within the set, we have charted a “350/3” subset with compounds with the most stringent physicochemical profiles to have high potency for optimization: 270≤MW≤350, 14≤HAC≤26, SlogP≤3, and aryl rings≤2.
REAL fragments
Enamine has a large fragment collection in stock. REAL Database expands this fragment space allowing you to find novel compounds to grow and optimize found hits. We have selected REAL fragments by applying the Ro3 criteria (MW<300, SlogP≤3, HBA≤3, HBD≤3, RotBonds≤3, and TPSA≤60) to the entire REAL collection. We have also extracted a single pharmacophore subset that complies with even more stringent molecular selection criteria: 140≤MW≤230, 0≤SlogP≤2, 10≤HAC≤16, RotBonds≤3, and chiral centers≤1.
REAL compounds by chemical classes
Prefiltering REAL Database by distinct structural motives that pop up frequently in virtual screening significantly reduces computational time. We have created a number of REAL Database subsets based on the presence of specific chemical moieties/pharmacophores in compound structures.
- REAL amino acids, 16.4M cpds, CXSMILES
- REAL carboxylic acids, MW≤400, clogP≤3, 108.4M cpds, CXSMILES
- REAL lead-like aliphatic carboxylic acids, 63.7M cpds, CXSMILES
- REAL lead-like aromatic carboxylic acids, 32.9M cpds, CXSMILES
- REAL lead-like aliphatic primary amines, 74.55M cpds, CXSMILES
- REAL lead-like aromatic primary amines, 158.07M cpds, CXSMILES
- REAL secondary amines, 8-21 heavy atoms, 133.17M cpds, CXSMILES
- REAL hydroxamates, 5.77M cpds, CXSMILES
- REAL Terminal Acetylenes, 266.27 cpds, CXSMILES
REAL natural product-like compounds
We have utilized the approach published by P. Ertl, et al. to predict the natural product-likeness of the REAL compounds. The REAL natural product-like compounds comprise drug-like molecules with positive natural product-likeness scores.
