Generative Design Hit-to-Lead Floes Documentation

Hit expansion is a critical task in drug discovery, as hit matter only rarely can be developed directly into a drug. While stock catalogs or make-on- demand spaces offer a plethora of options, and potentially, analogs for screening, SAR expansion and optimization of matter often require looking more broadly at accessible or interesting chemical spaces. The OpenEye Generative Design Hit- To-Lead Floe package offers a number of cheminformatics-based methods for generating new structures and ideas for evaluation with downstream modeling methods: among them are floes that provide access to putative structures generated by reaction-based enumeration with flexible chemical logic.

Tutorials

• Generative Design Hit-to-Lead Floe Tutorials
  • Tutorial: Library Enumeration for Hit Identification
    • Tutorial Overview
    • How to Create and Inspect the Reaction and Reagent Database
    • Create the Reaction and Reagent Database
    • Inspect a Reaction and Reagent Database: Writing a Directory
    • Enumerate Products from a Database with Classified Reagents
    • Next Steps

Floe Reference Documentation

• Reaction & Reagent Database - Create from BULK SMILES
• Reaction & Reagent Database - Create from Dataset
• Reaction & Reagent Database - Create from ZINC Download
• Reaction & Reagent Database - Directory Listing
• Reaction & Reagent Database - Launch Product Enumerations
• Reaction & Reagent Database - Product Enumeration Summary
• Reaction & Reagent Database - Reagent Molecule Classification
• Reaction & Reagent Database - Retrieve Reaction Reagents

Release Notes

• Release Notes

Legacy Release Notes

• Release Notes