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January 15, 2012 (Vol. 32, No. 2)

Virtual Computational Chemistry Laboratory

  • Nice organization, simple user interfaces
  • Some services slow to access

Now here’s a very friendly site—it greets visitors with “Welcome!” written in seven different languages! Computational chemists will, in fact, find this site to be a welcome addition to their online arsenal of scientific tools. This Virtual Computational Chemistry Laboratory provides nine online software tools that “allow the computational chemist to perform a comprehensive series of molecular properties calculations and data analysis.” Among these programs are ALOGPS 2.1, which predicts the lipophilicity and aqueous solubility of molecules, and ASNN, a tool to generate predictive, nonlinear neural network models. (Incidentally, both of these programs are also available as full software downloads.) The website is simply designed and well organized, and the user interfaces are easy to use. True to the disclaimer given on the homepage, some of the applets were very slow to load.

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