Programme : Back to Mr Steve Brough
Poster
20

Rapid Virtual Library Screening and Synthesis for Selective Hit Identification

Discussion

Focused library approaches aim to
provide an enriched set of synthesised
compounds (of the order of ~10,000)
for screening against a specific target
family to which they have been designed. The
design process can include many different
approaches, sometimes as simple as
incorporating privileged scaffolds. Overall,
focused libraries claim to offer a more targetrelevant
chemical space than is offered by a
generic HTS screen and can also enable a
faster, more developed route to identify hits
than a fragment-centric approach. Despite the
merits of using focused libraries to increase
hit rates, the chemical space offered is often
somewhat limited. In contrast, target-centric
virtual libraries can be designed that
encompass a much larger chemical space (ie
millions) which can provide increased novelty
and, in combination with virtual screening
protocols, allows inclusion of selectivity
determinants at the hit identification stage,
potentially shortening the subsequent
optimisation phase of the project. Key
Organics and Prosarix have developed a new
target-focused virtual library approach,
‘KeyFinder’, that combines structure-based
virtual screening protocols with virtual
libraries, constructed only from in-house
reagents, to provide rapid exploration of
tractable chemistry space and follow-on
synthesis of candidate compounds.
Programme
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