Hunting for predictive computational drug-discovery models

Abstract

The Keystone Symposium on Computer-Aided Drug Design was held at Steamboat Springs (CO, USA), from March 29th to the 3rd of April, 2008. The organizers brought together approximately 180 participants, representing a cross-section of viewpoints from academia and the pharmaceutical industry. Since it is a young discipline, it was a privilege to have a keynote introduction from one of the original pioneers of the field, Irwin Kuntz. By avoiding pitfalls, and addressing active debates, the young field can become more reliably predictive. Accordingly, this report focuses on best practices. As reliability improves, drug-discovery programs will increasingly use models to determine which high-throughput screens to run.

Acknowledgements

CD Snow would like to thank Frances H Arnold for all her support.

Financial & competing interests disclosure

The author has no relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript. This includes employment, consultancies, honoraria, stock ownership or options, expert testimony, grants or patents received or pending, or royalties.

No writing assistance was utilized in the production of this manuscript.