title: Evaluating New Chemistry to Drive Molecular Discovery: Fit for Purpose?
abstract: As our understanding of the impact of specific molecular properties on applications in discovery-based disciplines improves, the extent to which published synthetic methods meet (or do not meet) desirable criteria is ever clearer. Herein, we show how the application of simple (and in many cases freely available) computational tools can be used to develop a semiquantitative understanding of the potential of new methods to support molecular discovery. This analysis can, among other things, inform the design of improved substrate scoping studies; direct the prioritization of specific exemplar structures for synthesis; and substantiate claims of potential future applications for new methods.
authors: School of Chemistry, University of Leeds, Leeds, LS2 9JT, UK.|Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds, LS2 9JT, UK.
authors: Daniel J
authors: 0000-0001-6221-3333
authors: DJ
authors: Foley
authors: School of Chemistry, University of Leeds, Leeds, LS2 9JT, UK. a.s.nelson@leeds.ac.uk.|Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds, LS2 9JT, UK. a.s.nelson@leeds.ac.uk.
authors: Adam
authors: 0000-0003-3886-363X
authors: A
authors: Nelson
authors: School of Chemistry, University of Leeds, Leeds, LS2 9JT, UK. s.p.marsden@leeds.ac.uk.
authors: Stephen P
authors: 0000-0002-2723-8954
authors: SP
authors: Marsden
keywords: computational tools; lead-oriented synthesis; molecular discovery; molecular properties; synthetic chemistry