INTRODUCTION

The SYNTHIA™ Retrosynthesis software Diversity Library analysis allows for the creation of a library of up to 384 diverse analogues based on a core structure derived from a chosen parent molecule. Starting with a suitable synthesis from an automatic retrosynthesis analysis for your parent molecule, you can specify which starting materials you would like to substitute in the synthesis to introduce one or more points of diversity around the core structure. Utilizing proprietary forward-synthesis algorithms and an expert-coded database of chemistry rules, this analysis identifies starting materials that are compatible with the reaction conditions to build a library of analogue molecules.

This guide offers a step-by-step approach to setting up a Diversity Library analysis using the SYNTHIA™ Retrosynthesis software and explains how the results are presented. A preloaded example of a Diversity Library analysis is available in your account for your reference.

When first using the software, we recommend experimenting with the same molecules to observe how changes in analysis settings impact your results. The initial analysis used to build a Diversity Library analysis in this guide is an Automatic Retrosynthesis analysis for 4-(1-Piperidinyl)quinazoline, run with the 'General' Saved Configuration.

4-(1-Piperidinyl)quinazoline SMILES string:
c1ccc2c(N3CCCCC3)ncnc2c1