Improved methods for the de novo design of synthetically accessible ligands

COMP 58

A. Peter Johnson, Krisztina Boda, Tamas Lengyel, and Shane Weaver. Department of Chemistry, University of Leeds, Leeds LS2 9JT, United Kingdom
De novo ligand design systems have undergone substantial development over the past decade, to the extent that several of the currently available systems are capable of suggesting large numbers of ligands with high estimated affinity for the target protein. This has led to increased emphasis on the development of methods for the automated selection of specific ligands for synthesis. Clearly estimation of synthetic accessibility must be a key component of any ligand scoring system. In the SPROUT system, this problem has been addressed in three ways: a) the stand alone CAESA program for estimation of synthetic accessibility; b) the SynSPROUT program in which the ligand construction process mimics reactions taken from a knowledge base; c) a new feature in SPROUT which assesses synthetic complexity by a multilevel comparison of generated structures with structures from databases of previously synthesised potential drugs and also from supplier catalogs.
 

Docking and Scoring
1:30 PM-4:20 PM, Monday, August 23, 2004 Pennsylvania Convention Center -- 109B, Oral

Division of Computers in Chemistry

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004