We’re looking forward to another great event at the ACS Spring 2012 National Meeting in San Diego, March 25 – 29, 2012. We encourage delegates to visit us at booth 1837 for a chance to enter the latest Design a Molecule competition and meet the Cresset team. This event will be attended by North American Sales Manager Rae Lawrence, CEO Rob Scoffin, and Products Director Tim Cheeseright; each of whom can provide you with expert advice and information about Cresset software and services.
In addition to our exhibition booth, you can find Cresset in the Division of Computers in Chemistry, where we will be attending several sessions. Tim Cheeseright is participating in the Drug Discovery session on March 29th at 11:15AM, giving a presentation on the advantages and disadvantages of 3D field based methodologies in drug discovery. The presentation is in the San Diego Convention Centre in room 28E and attendance is included in the registration of ACS delegates so we encourage you to join the audience to learn a little more about Cresset technology. Please find the presentation abstract below.
Assessing the Similarity of Compound Collections using Electrostatics and Shape, Does it Add Value?
The application of chemical diversity in the discovery of novel drug molecules is a contentious issue. It can be argued that true chemical diversity has little relevance to the discovery of drugs. For instance, oral drugs have to adhere to a particular physiochemical profile in order for them to be absorbed and distributed effectively to their biological target. The chemical space associated with oral drugs is thus reduced to a smaller region of the theoretical space. However, practically even this reduced chemical space is still difficult to explore effectively without employing methods which reduce redundancy as much as possible. 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 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.