Hunting for predictive computational drug-discovery models.

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.