The journey of a cheminformatics scientist
Introduction I want to introduce you to ChemX, a Python-based program I developed during a hackathon in 2019. You can use it to build virtual chemical libraries using fragment analogues to the building blocks of the target molecule. Using the RDKit library, ChemX assembles chemically similar fragments to create a virtual chemical library. What ChemX…
Abstract We report on the development of a cheminformatics enumeration technology and the analysis of a resulting large dataset of virtual macrolide scaffolds. Although macrolides have been shown to have valuable biological properties, there is no ready–to–screen virtual library of diverse macrolides in the public domain. Conducting molecular modeling (especially virtual screening) of these complex molecules is…