If you missed joining us at ACS San Diego in March, you’ll have another chance to say hello in August when we attend the next ACS meeting in Philadelphia. In the interim, we are delighted to share an ACS San Diego presentation given by our very own Dr. Tim Cheeseright. In this presentation, Tim investigates alternative methods of defining 3D chemical space, and shares the value that molecular fields can add to projects.
Assessing the similarity of compound collections using molecular fields: Does it add value?
Abstract. The application of chemical diversity in the discovery of novel drug molecules is a contentious issue. The way in which chemical space is often defined – and thus sampled effectively – is by using the 2D connectivity maps of atoms within molecules. These maps can be encoded as numbered features which can be counted and compared. Although this is a particularly effective method on a large scale it has deficiencies. These largely spring from what fundamentally underpins the interaction of a molecule with its biological target, which is not related to the 2D chemical framework but to the 3D interaction of the surface of the molecule via shape and field complementarity. We have investigated alternative methods of defining chemical space using 3D Field based methodologies – the advantages and disadvantages of which we will describe.
Questions about this presentation? Contact us for further details and discussion, or register to attend one of our free user group meetings for training. We have two meetings in the next few months, so click the links below for more information and registration.
North American User Group Meeting
Location: Cambridge, MA, USA
Date: May 18, 2012
European User Group Meeting
Location: Cambridge, UK
Date: June 20-21, 2012