In this presentation Ed Champness demonstrates some of StarDrop’s features for identifying and selecting compounds, using chemical space representations to illustrate two case studies.

Abstract:

The term chemical space is generally understood to describe the universe of possible chemistries that may exist. With this number being almost incomprehensible, the term is more often used in a specific company or project context where the bounds are more manageable both theoretically and computationally. In this paper we present a method for constructing and visualising chemical space for use in a project setting. When exploring this space, we need to consider how to balance quality and diversity, or alternatively, ‘exploration’ and ‘exploitation’, and how to avoid introducing bias into our selections. It is often important not to focus too quickly, but instead to gather data on potential backup series in order to mitigate risk and understand the SAR. With this in mind, basing our selections purely upon a single property, such as the potency of the compounds, can lead us towards very different choices that may ultimately result in more complex challenges as we attempt to design leads which have a good overall balance of properties. We present examples and case studies to illustrate these concepts and results from both Hit-to-Lead and Lead Optimisation.

Ed gave this presentation at MipTec, September 2010, in Basel.

These are the slides that Ed presented.

A copy of Ed’s slides is available as a PDF file.