Fragment-based drug discovery (FBDD) has shown significant results over the last decade that clearly seems to be applicable in multipronged tasks. FBDD requires smaller screening deck compared with high-throughput screening to efficiently probe chemical space. Most challenges, however, arise at a fragment optimization step that requires a number of analogues on hand. Virtual chemical space is a source of analogues but not all virtual molecules can be synthetically or economically accessible.<br/>A solution to chart synthesizable region in virtual chemical space might be in extracting “validated” molecules - derivatives of validated reagents which combined using validated chemistry. We have realized this concept creating REAL fragments, REAL - REadily AccesibLe.<br/>REAL fragments contain more than 3,000,000 entities and are the largest freely available database of fragment-like molecules. REAL fragments have had in stock analogues but most REAL fragments are dissimilar to those available on the market. All aforementioned make the database suitable for finding analogues as well as for probing new chemotypes.<br/>REAL fragments are a part of REAL arrays that cover most of the medicinal chemistry relevant chemical space. Common features of the arrays enable the transition from fragments to lead-like or drug-like molecules that simplify optimization of fragments and generation of hit follow-up libraries.

REAL fragments: A database of synthetically accessible fragment-like molecules

254th National Meeting (2017)

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