Computational analysis and prediction of bioisosteres

COMP 218

Joseph Ban,, Robert Tolbert, Anthony Nicholls, and Geoffrey Skillman, OpenEye Scientific Software, 3600 Cerrillos Road, Suite 1107, Santa Fe, NM 87507
A common task in medicinal chemistry is to modify one small molecule structure in a minor way to modulate some biological or chemical property. When two molecular fragments can be substituted one for another, without grossly affecting these properties, they are termed bioisosteres. Computational methods can be used to empirically identify as well as characterize bioisosteres. We use molecular shape and electrostatic potential field similarity to analyze pairs of known bioisosteres. We then systematically identify bioisosteric fragments from a database of over 2.5 million unique chemical entities.

Poster Session -- Sponsored by Novartis Institutes for BioMedical Research
6:00 PM-8:00 PM, Tuesday, 30 August 2005 Washington DC Convention Center -- Hall A, Poster

8:00 PM-10:00 PM, Monday, 29 August 2005 Washington DC Convention Center -- Hall A, Sci-Mix

Division of Computers in Chemistry

The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005