JACOB: a dynamic database for computational chemistry benchmarking

J Chem Inf Model. 2012 Dec 21;52(12):3255-62. doi: 10.1021/ci300374g. Epub 2012 Nov 16.

Abstract

JACOB (just a collection of benchmarks) is a database that contains four diverse benchmark studies, which in-turn included 72 data sets, with a total of 122,356 individual results. The database is constructed upon a dynamic web framework that allows users to retrieve data from the database via predefined categories. Additional flexibility is made available via user-defined text-based queries. Requested sets of results are then automatically presented as bar graphs, with parameters of the graphs being controllable via the URL. JACOB is currently available at www.wallerlab.org/jacob.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Benchmarking
  • Chemistry / methods*
  • Computer Graphics
  • Databases, Factual*
  • Informatics / methods*
  • Internet