BioGem Blog

Synthesis is a step-by-step process of constructing complex molecules using a set of molecules and specific reagents. While retrosynthesis (retro- backwards) is the process of deconstructing a molecule into readily available simple molecules. IBM RXN is the first, FREE artificial intelligence (AI) web service for predicting reactions and retrosynthesis molecules. Moreover, the AI model is independent of atom-mapping and give back a confidence level of the prediction. In this tutorial, I have explained synthesis and retrosynthesis of a molecule using IBM RXN. List of resources used in this video tutorial are IBM RXN , and NCBI PubChem .

The three-dimensional (3D) structure of a compound can be retrieved using standard chemical nomenclature from the most popular databases, namely PubChem , ChEBI , ChEMBL , ChemSpider , CSD , ZINC , DrugBank , etc. If the 3D structure or chemical data is not available in the database, this simple tutorial helps you to predict the most optimal structure. The tools used in this tutorial are OPSIN (Open Parser for Systematic IUPAC Nomenclature), CACTUS , and Chimera .