Beyond the Rule of Five
This workshop is devoted to the discussion of the Rule of Five (Ro5) nowadays. Its validity and application are going to be scrutinized by renowned scientists, which will provide an in-depth analysis in the context of the novel medicinal chemistry scenario that is unveiling 17 years after Dr. Lipinski seminal paper.
Tudor I. Oprea (UNM-USA)
Peter Kenny (NEQUIMED-IQSC-USP)
Virtual Screening: How to do it better and how to know you are doing better
Virtual screening is an important methodology in computational ligand discovery and a great variety of methods exist to perform virtual screening. This workshop will examine two sides of virtual screening
- How to test virtual screening methods to predict which methods will work well in future experiments.
- Performing virtual screening using tools from the OpenEye suite.
In the first part methods to estimate and compare virtual screening performance will be presented, focusing on using simple statistical techniques to make reliable predictions of the best tool for the task. In the second part some of these methods will be illustrated through the use of the very successful OpenEye virtual screening tool ROCS.
The workshop will be of interest to anyone working in lead discovery who wants to discover new and interesting lead molecules quickly.
Paul Hawkins (OpenEye Scientific Software)