by Marina Chenery | Oct 13, 2009 | In Silico Modelling, Publications and presentations
Gaussian Processes for Classification O. Obrezanova and M. D. Segall, White Paper In this article, Olga describes how we extend the application of Gaussian Processes technique to classification problems. These computational techniques underpin some of the core...
by Marina Chenery | Oct 13, 2009 | In Silico Modelling, Publications and presentations
Automated QSAR Modelling to Guide Drug Design In this presentation Olga Obrezanova describes an automated process for building QSAR models (now available as part of StarDrop as the Auto-Modeller!). Olga goes on to demonstrate the effectiveness of the process by...
by Marina Chenery | Oct 13, 2009 | In Silico Modelling, Publications and presentations
Poster: Opening the ‘Black Box’: Interpreting in Silico Models to Guide Compound Design In silico predictive models are now widely used to predict a range of molecular properties and help prioritise molecule for synthesis. However, a common criticism often levelled at...
by Marina Chenery | Oct 13, 2009 | In Silico Modelling, Publications and presentations
Poster: Automated QSAR Modeling to Guide Drug Design The rapid design-test-redesign cycles of modern drug discovery and the demand for fast model (re)building whenever data becomes available have given rise to a trend to develop computational algorithms for automatic...
by Marina Chenery | Oct 13, 2009 | General, Publications and presentations
The journey from Drug Discovery to Drug Design: How far have we travelled? In this presentation, Matt Segall talks about the differences between “design” and “discovery” and considers two different analogies for the drug design process –...