A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes.

Abstract

A primary goal of 3D similarity searching is to find compounds with similar bioactivity to a reference ligand but with different chemotypes, i.e., "scaffold hopping". However, an adequate description of chemical structures in 3D conformational space is difficult due to the high-dimensionality of the problem. We present an automated method that simplifies… (More)

Topics

  • Presentations referencing similar topics