LASSO-ligand activity by surface similarity order: a new tool for ligand based virtual screening

J Comput Aided Mol Des. 2008 Jun-Jul;22(6-7):479-87. doi: 10.1007/s10822-007-9164-5. Epub 2008 Jan 18.

Abstract

Virtual Ligand Screening (VLS) has become an integral part of the drug discovery process for many pharmaceutical companies. Ligand similarity searches provide a very powerful method of screening large databases of ligands to identify possible hits. If these hits belong to new chemotypes the method is deemed even more successful. eHiTS LASSO uses a new interacting surface point types (ISPT) molecular descriptor that is generated from the 3D structure of the ligand, but unlike most 3D descriptors it is conformation independent. Combined with a neural network machine learning technique, LASSO screens molecular databases at an ultra fast speed of 1 million structures in under 1 min on a standard PC. The results obtained from eHiTS LASSO trained on relatively small training sets of just 2, 4 or 8 actives are presented using the diverse directory of useful decoys (DUD) dataset. It is shown that over a wide range of receptor families, eHiTS LASSO is consistently able to enrich screened databases and provides scaffold hopping ability.

MeSH terms

  • Drug Design*
  • Ligands
  • Molecular Structure
  • Surface Properties

Substances

  • Ligands