We will discus the foundation and some of the key applications of our recently introduced <i>extended similarity indices</i>, that allow us to compare an arbitrary number of molecules simultaneously. These new similarity indices have two key advantages: they allow us to quantify correlations between any number of molecules, and they do so with <i>linear scaling</i>. We will see how these indices can be used to quantify chemical diversity, in diversity picking, to represent large sections of chemical space, and in new clustering algorithms, which can in turn be applied to the study of protein folding landscapes.

Navigating through chemical and biological space with extended similarity methods

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.