Virtual Screening and new editor functionality

Wed, 02/05/2018 - 07:49 by Vasili Korol

Screenshots of the Virtual Screening wizard, molecular constructor and 'new task' page.

The latest update brought new features to VIKING! The new functionality includes:

  • New task prototype for drug discovery: Virtual Screening. This computational technique allows searching libraries of small molecules (ligands) in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme. VIKING supports searching the PubChem library of ligands by similarity to a given chemical formula or a SMILES string. There is also a visual 3D widget for defining the target region, where the ligands are to be docked.
  • Molecular constructor now allows building new structures "from scratch", as well as adding atoms and bonds to existing ones.
  • A new tool for merging structures was added to the molecular constructor.
  • New "add new task" page, with tasks grouped into several classes.