Learning chemistry from available compounds

COMP 184

Geoffrey Skillman, skillman@eyesopen.com and Roger Sayle, roger@eyesopen.com. OpenEye Scientific Software, 3600 Cerrillos Road, Suite 1107, Santa Fe, NM 87507
It is the role of medicinal chemistry in drug design is to identify and synthesize analogs of lead molecules that may improve chemical or biological properties, avoid patented chemistries, or eliminate undesirable moieties. Identifying medicinally relevant, synthetically feasible analogs has been addressed with some difficulty by computational methods. We describe a method that uses information gleaned from a collection of known chemical entities to identify chemical analog families. We present an analysis of medicinal features common to biologically active compounds. We also demonstrate the use of these features in generating analog families.

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