To compare chemical structures, we can look at a number of 2D and 3D characteristics. In this paper, a group of 358 drugs with overlapping pharmacology were assessed for chemical similarity, using a new framework.
The method generates a chemical similarity score for new molecules based on a known set of molecules with a shared effect. For prediction of primary targets, the benefit of 3D over 2D was relatively small, but for prediction of off-targets, the added benefit was large.
Emmanuel R. Yera et al., J. Med. Chem. 2011, 54, 19, 6771–6785.
It feels like only yesterday that we announced the arrival of StarDrop 8. And here we are again. Though this time, that’s rather the point. Discovery teams need to iterate quickly, moving from hypothesis…
Download the guide and learn what generative chemistry is, where it fits in the discovery workflow, and best practices to avoid common pitfalls.
