Title:Portals and Web-Based Resources for Virtual Screening
Volume: 17
Issue: 14
Author(s): Jens Krüger, Philipp Thiel, Ivan Merelli, Richard Grunzke and Sandra Gesing
Affiliation:
Keywords:
Molecular docking, portals, reproducible science, science gateways, virtual screening, workflows.
Abstract: Virtual screening for active compounds has become an essential step within
the drug development pipeline. The computer based prediction of compound binding
modes is one of the most time and cost efficient methods for screening ligand libraries
and enrich results of potential drugs. Here we present an overview about currently
available online resources regarding compound databases, docking applications, and
science gateways for drug discovery and virtual screening, in order to help structural
biologists in choosing the best tools for their analysis. The appearance of the user interface,
authentication and security aspects, data management, and computational performance
will be discussed. We anticipate a broad overview about currently available
solutions, guiding computational chemists and users from related fields towards scientifically
reliable results.
