This tutorial shows how Meqi can be used to characterize and contrast the McMaster training and test screening libraries with respect to their ring systems and other classes of chemotypes. Along the way the idea of viewing a compound as a “key chain” with the ring systems or chemotypes as keys is explored. One learns a simple way of finding and viewing the more prevalent ring systems in a library and determining what ring systems are present in a vendor’s library that are under represented in a proprietary library.

Table of contents

Introduction

Section 1: Counting ring systems

Section 2: Breaking down ring system coverage by occurrence levels

Section 3: Measuring the ring system diversity of a compound library

Section 4: Visually exploring the most prevalent ring-systems in a compound library

Section 5: Visually grouping the more prevalent ring systems by their graph frameworks

Section 6: Visually exploring ring systems in a vendor’s library that are under represented in a proprietary library

Section 7: Exploring the view of chemotypes as keys on a key-chain

References

Last updated April 3, 2009