Potential dataset: Enamine REAL

[jchodera]

There is enormous interest in gigadocking and free energy calculations with Enamine REAL, which is a large virtual purchasable library of up to 11 billion molecules at current count.

There are only ~73K in the "building blocks" subset, which might provide good coverage of much of the chemistry in the database.

Other downloadable Enamine REAL subsets can be found on this page.

[jchodera]

On closer inspection, it may be a better idea to not use the "building blocks" but instead fragment larger purchaseable compound sets, eliminating duplicates.

[jchodera]

If I were picking compound subsets, I'd tackle the following in order:

• Enamine Diversity Discovery Set (which have building blocks assembled in a diverse set of ways): 50K compounds
• Enamine Building Blocks Subset: 124K compounds
• Enamine Hit Locator Library (which have building blocks assembled in a diverse set of ways): 234K compounds