Mayol-Llinas, J, Nelson, A orcid.org/0000-0003-3886-363X, Farnaby, W et al. (1 more author) (2017) Assessing molecular scaffolds for CNS drug discovery. Drug Discovery Today, 22 (7). pp. 965-969. ISSN 1359-6446
Abstract
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2017 Elsevier Ltd. This is an author produced version of a paper published in Drug Discovery Today. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | CNS; multi-parameter optimisation; Lead-oriented synthesis; Lead-like scaffolds; screening compounds |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Organic Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 14 Dec 2016 12:16 |
Last Modified: | 20 Jan 2018 01:38 |
Published Version: | https://doi.org/10.1016/j.drudis.2017.01.008 |
Status: | Published |
Publisher: | Elsevier |
Identification Number: | 10.1016/j.drudis.2017.01.008 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:109465 |