Evaluating New Chemistry to Drive Molecular Discovery: Fit for Purpose?

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. The property ladder: Careful control of molecular properties is closely linked to success in small‐molecule‐led discovery ventures. Computational tools to calculate molecular properties are now widely available, many of them as freeware. These tools can be used to help guide the application of new synthetic methods and to evaluate alignment with future discovery needs.