ACSRC/MWC special seminar: Accelerating drug discovery by knowledge based design Event as iCalendar

18 March 2013

3 - 4pm

Venue: Lecture Theatre 502-B41, Building 502, 85 Park Road, Grafton

Today’s drug designer has access to a vast quantity of data and a huge number of sophisticated computational methods. This talk will describe how we and others are extracting and exploiting the ‘knowledge’ buried within these datasets and applying it to the efficient optimisation of lead compounds for improved pharmacokinetic and toxicological properties. Examples include the derivation of ‘rules of thumb’ for property-based design, automation of QSAR model building and evaluation, generation of evidence based ‘rules’ to highlight structural changes in a molecule which are most likely to solve PK and toxicological issues and warning systems for potential safety liabilities. Progress towards ‘intelligent systems’ for drug design will be discussed together with a perspective on challenges and opportunities in the area.

For further details, please contact Dr Jeff Smaill at

or on extension 86798.