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2.5 CoMSIA Tutorial

• Preface
• Setup
• Creating the CoMSIA Columns
• Creating QSAR Models Using the CoMSIA Descriptors
• Analyzing the CoMSIA Models
• Confirming the Predictive Power of the Model
• Additional Exercises

2.5.1 Preface

This tutorial is based on the work of Böhm et al. [Ref. 31], and will reproduce their results. This tutorial assumes familiarity with 3D QSAR methods, including CoMFA. If you are not familiar with these methods, please refer to the other QSAR tutorials. In order to run CoMSIA, you must have a QSAR license.

The results that you will obtain through this tutorial will be slightly different from the published results, however. This is due to the fact that the version released by Tripos includes an improved file for describing hydrogen bond donors and acceptors. While the numerical returns from the program are somewhat different, the conclusions reached by the authors are still valid as will be shown in this tutorial.