The journey of a cheminformatics scientist
Drug discovery is a complex and resource-intensive process that involves synthesizing new compounds, often using well-established chemical reactions. While these methods have proven effective, there can be certain biases in the types of molecular structures they produce. For example, common reactions such as Suzuki or amide coupling tend to favor specific molecular frameworks, potentially limiting…
Introduction In this tutorial, we’ll dive into using Reaction SMARTS for defining chemical transformations in cheminformatics. It is a powerful tool for those in cheminformatics and drug discovery looking to write chemical transformations in a structured and automatable way. It’s particularly valuable for virtual synthesis, reaction prediction, or automated workflows for compound libraries. In this…