Bioorganic & Medicinal Chemistry 26 (2018) 3006–3015 Contents lists available at ScienceDirect Bioorganic & Medicinal Chemistry journal homepage: www.elsevier.com/locate/bmc Practical application of ligand efﬁciency metrics in lead optimisation a b,⇑ James S. Scott , Michael J. Waring Medicinal Chemistry, Oncology, IMED Biotech Unit, AstraZeneca, Cambridge CB4 0WG, United Kingdom Northern Institute for Cancer Research, Chemistry, School of Natural and Environmental Sciences, Bedson Building, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom ar ti c l e i nf o ab stra ct Article history: The use of composite metrics that normalise biological potency values in relation to markers of physic- Received 1 February 2018 ochemical properties, such as size or lipophilicity, has gained a signiﬁcant amount of traction with many Revised 30 March 2018 medicinal chemists in recent years. However, there is no consensus on best practice in the area and their Accepted 2 April 2018 application has attracted some criticism. Here we present our approach to their application in lead opti- Available online 5 April 2018 misation projects, provide an objective discussion of the principles we consider important and illustrate how our use of lipophilic ligand efﬁciency enabled the progression of a number of our successful drug
Bioorganic & Medicinal Chemistry – Elsevier
Published: Jul 15, 2018
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