Generative Design Lead Optimization Floes Documentation
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.
Tutorials
- Generative Design Lead Optimization Floe Tutorials
- Tutorial Overview
- Tutorial: Create and Inspect a Reaction and Reagent Database from a SMILES File
- Tutorial: Focused Library – Core Input Floe with XLogP Filtering for Postprocessing
- Tutorial: Focused Library – Core Input with Multiple Attachment Points
- Tutorial: Focused Library – Molecule Input Floe with BlockBuster and XLogP Filtering for Postprocessing
Floe Reference Documentation
- Focused Library - Core Input
- Focused Library - Molecule Input
- Focused Library - Reagent Join
- Focused Library - Synthon Analogs
- Generative Structure Floe
- Generative Structure Floe - Site selection
- Generative Structure Indexing - Graft Database Generator
- Generative Structure Indexing - MMP Molecule Indexer
- Generative Structure Indexing - MMP Transform Extractor