title: Portals and Web-Based Resources for Virtual Screening.
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.
authors: Applied Bioinformatics Group, Department of Computer Science, Eberhard Karls Universität Tübingen, Sand 14, 72076 Tübingen, Germany.
authors: Jens
authors: J
authors: Krüger
authors: Philipp
authors: P
authors: Thiel
authors: Ivan
authors: I
authors: Merelli
authors: Richard
authors: R
authors: Grunzke
authors: Sandra
authors: S
authors: Gesing
mesh_terms: D003198:Computer Simulation; D062126:Databases, Chemical; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D020407:Internet; D008024:Ligands; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism*; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D011506:Proteins