Generating a "Lead-Like" Fragment Database for ACD/Structure Design Suite

Ian Peirson

Abstract

ACD/Structure Design Suite (SDS) combines the power of physicochemical property prediction with a database of fragments to assist the chemist in designing new molecules in the hit-to-lead and lead optimization stages with pre-defined physical property endpoints. The selection process for suitable modification or functional group replacement is very much a personal choice, based on experience and the intended target or disease model.

Since SDS was designed for use by the broad chemical community some fragments in the database are not favorable for use in the drug discovery environment. In order to provide more viable suggested analogs for consideration in medicinal chemistry, we have filtered the extensive SDS fragment database to construct a downloadable list of fragments that are more "lead-like. Read about the types of fragments that have been excluded, and learn how you can apply the reduced fragment list in your optimization efforts.

Download the technical note in PDF format (69 Kb) or MS Word format (276 Kb zip file).