Introduction

It is an exceedingly common task in the lead optimization stage of drug discovery projects to explore variations on a scaffold based on a specific hypothesis, whether it’s an effort to:

• Optimize the affinity of a compound for a target.

• Change the ADME properties without losing affinity.

• Generate ideas that are synthetically accessible modifications of a core scaffold.

The OpenEye Generative Design Floes Package enables the user to do just that.