Smashing Molecules - How Molecular Fragments Allow us to Explore Large Chemical Spaces
Molecular fragments are ubiquitous in both experimental and computational chemistry. In many ways, fragments can be considered to be the n-grams of chemistry, allowing us to capture and explore structure-activity trends in large chemical collections. In this talk I will discuss how fragments play a key role in the analysis of HTS data at the NCTT as well as how we make use of fragments to explore bioactivity data across multiple targets and target families, focusing on the ChEMBL database. Some applications that I will discuss include searching for privileged substructures, series selection and R-group QSAR. We will present a standalone, freely available tool that allows users to explore ChEMBL using our fragment approach as well their own data using the same techniques.