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Computer-Assisted Drug Design
 

Pharmacophore Alignment Search Tool

The PhAST online service is based on a JAVA implementation developed by the group of Computer-Assisted Drug Design at ETH Zürich. It uses or links to the following third party software packages:

  • The "Chemistry Development Kit" (http://cdk.sourceforge.net) by the CDK Project.
  • jLAPACK (http://icl.cs.utk.edu/f2j/) by Jack Dongarra.
  • CSDP (https://projects.coin-or.org/Csdp/) by Brian Borchers.

Through this website, you can use PhAST for rapid molecular database searching (PhAST Service) for non-commercial, research oriented purposes.

Please cite the following research papers if you publish results obtaind from using the PhAST Service:

  • Hähnke V, Hofmann B, Grgat T, Proschak E, Steinhilber D, Schneider G (2009) J. Comput. Chem. 30, 761-771.
  • Hähnke V, Rupp M, Krier M, Rippmann F, Schneider G (2010) J. Comput. Chem. 31, 2810-2826.

Additional information about the MDL SDF/MOL file format can be found here.

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© 2014 ETH Zurich | Imprint | Disclaimer | Created on: 27/04/2011 09:15; Last edited: 14/06/2012 15:21;
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