eHiTS-to-VMD interface application. The search for tyrosine-tRNA ligase inhibitors

J Chem Inf Model. 2007 Mar-Apr;47(2):695-702. doi: 10.1021/ci600392r.

Abstract

Owing to the recent development of virtual high-throughput screening (vHTS) and a vast number of compounds subjected to vHTS analyses, it has been essential to automate the processing of computational data required for the analysis and visualization of research results. Using the search for tyrosine-tRNA ligase inhibitors as an example, we present a computer application, an interface between eHiTS software for virtual high-throughput screening and VMD graphic software used to visualize calculation results.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Computational Biology / methods*
  • Drug Evaluation, Preclinical / methods*
  • Enzyme Inhibitors / analysis*
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / pharmacology*
  • Humans
  • Ligands
  • Software*
  • Tyrosine-tRNA Ligase / antagonists & inhibitors*
  • Tyrosine-tRNA Ligase / metabolism

Substances

  • Enzyme Inhibitors
  • Ligands
  • Tyrosine-tRNA Ligase