Reactions Markush

Reaction-based Library Specification

Daylight Library Specification

ADEPT

Transform-based Enumeration

Enumeration via Markush Structures

Advantages of Markush Approach

MTZ Language

MTZ Example

Enumeration of Products

Create Markush core

Step 1

Step 2

Remove by-product

Use of Daylight Reaction Toolkit

Use of Daylight Reaction Toolkit

Complications and Irritations

Complications and Irritations

Analysing the Markush Structure

SMILES Generation

SMILES Generation

SMILES Generation

Lipinski Properties Generation

Lipinski Properties Generation

Lipinski Generation Times

Fingerprint Generation

Fingerprint Generation Times:

1M compound benzodiazepine library

Slide 28

Markush Structure Depiction

Acknowledgements