Speaker:

João Rodrigues, Principal Scientist II, Schrödinger

Abstract:

In drug discovery, the relevance and value of protein structures is directly related to their ability to rationally optimize molecular properties. The impact of a particular structure depends on its quality – better structures allow for more accurate predictions. In this talk, we will introduce two Schrödinger products that can be used to obtain better structural models from cryo-electron microscopy data: GlideEM and Phenix/OPLS. Building on state-of-the-art conformational sampling methods and an accurate force field with broad coverage of chemical space, these tools improve modeling of proteins and small molecules, particularly from medium- and low-resolution data. Together with the rest of the Schrödinger suite, they enable and pave the way for users to confidently use cryoEM structures to accelerate drug discovery programs.