Envision 2021: Engaging Cutting-Edge Lead Optimization Tools in Your Drug Development Process

Envision Events

Join us for the OpenEye Envision Series, a program of four online events covering specific industry topics, occurring on four different days, in the month of October. 

Hear from both OpenEye and industry speakers focusing on specific topics for each day’s session.  A live 10-15 minute Q&A will follow each presentation.

October 26, 2021 – Engaging Cutting-Edge Lead Optimization Tools in Your Drug Development Process

During the lead optimization phase of drug development, there are many opportunities for computational approaches to make a positive impact. This retrospective presentation highlights some of the computational tools developed by OpenEye Scientific Software to support a structure-enabled lead optimization campaign using the Tyk2 kinase as an example.

First, we prepare and analyze the Tyk2 active site, using SPRUCE, SZMAP, and GAMEPLAN to develop an optimization strategy. Second, we show how to use Orion generative design Floes to prepare a library of potential compounds to be considered and reduce the size of the library with selective filters of chemical properties.

The filtered virtual library is then used to undertake a series of computational studies using HYBRID and POSIT, as well as FREEFORM and SZYBKI to further prioritize compounds for synthesis. In the final presentation, we show how Short Trajectory MD (STMD) and Non Equilibrium Switching (NES) can be used to generate a manageable-sized set of compounds that represent high-quality candidates.