Fragment spaces are an efficient way to model large chemical spaces using a handful of
small fragments and a few connection rules. The development of Enamine's REAL Space …

Virtual screening of large-scale chemical libraries has become increasingly useful for
identifying high-quality candidates for drug discovery. While it is possible to exhaustively …

We present an efficient algorithm for substructure search in combinatorial libraries defined
by synthons, ie, substructures with connection points. Our method improves on existing …

Subgraph searching is an essential problem in graph databases, but it is also challenging
due to the involved subgraph isomorphism NP-Complete sub-problem. Filter-Then-Verify …

Chemical substructure search is a critical task in medicinal chemistry and small-molecule
drug discovery, enabling the retrieval of molecules from databases based on specific …

Deciding whether a query graph is a subgraph of some other in a very large database of
small graphs is a problem of major interest in many application domains. As an example, it …

Retrieving molecules with specific structural features is a fundamental requirement of today's
molecular database technologies. Estimates claim the chemical space relevant for drug …

In the search for new marketable drugs, new ideas are required constantly. Particularly with
regard to challenging targets and previously patented chemical space, designing novel …

A common process in early phases of drug design is to systematically search portions of
chemical space for new possible and probable lead or drug molecules. In practice, this is …

Systematic application of automated design methods in transition metal and organometallic
chemistry is hampered by the limitations of computational tools traditionally developed …