Assessing molecular scaffolds for CNS drug discovery

Joan Mayol-Llinas, Adam Nelson (Lead / Corresponding author), William Farnaby (Lead / Corresponding author), Andrew Ayscough

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)


There is a need for high-quality screening collections that maximise hit rate and minimise the time taken in lead optimisation to derive a candidate drug. Identifying and accessing molecules that meet these criteria is a challenge. Within central nervous system (CNS)-focused drug discovery, this challenge is heightened by the requirement for lead compounds to cross the blood-brain barrier. Herein, we demonstrate use of a multiparameter optimisation tool to prioritise the synthesis of molecular scaffolds that, when subsequently decorated, yield screening compounds with experimentally determined properties that align with CNS lead generation needs. Prospective use of this CNS Lead Multiparameter Optimisation (MPO) scoring protocol can guide the further development of novel synthetic methodologies to access CNS-relevant and lead-like chemical space.

Original languageEnglish
Pages (from-to)965-969
Number of pages5
JournalDrug Discovery Today
Issue number7
Early online date20 Jan 2017
Publication statusPublished - Jul 2017


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