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SmiLib v2.0: A Java-Based Tool for Rapid Combinatorial Library Enumeration

  1. Andreas Schüller,
  2. Volker Hähnke,
  3. Gisbert Schneider

Article first published online: 26 OCT 2006

DOI: 10.1002/qsar.200630101

Issue

QSAR & Combinatorial Science

QSAR & Combinatorial Science

Volume 26, Issue 3, pages 407–410, March 2007

Additional Information

How to Cite

Schüller, A., Hähnke, V. and Schneider, G. (2007), SmiLib v2.0: A Java-Based Tool for Rapid Combinatorial Library Enumeration. QSAR & Combinatorial Science, 26: 407–410. doi: 10.1002/qsar.200630101

Author Information

  1. Institut für Organische Chemie und Chemische Biologie, Johann Wolfgang Goethe-Universität, Siesmayerstr. 70, D-60323 Frankfurt am Main, Germany, Tel: +49-69-798-24873, Fax: +49-69-798-24880

Publication History

  1. Issue published online: 9 MAR 2007
  2. Article first published online: 26 OCT 2006
  3. Manuscript Accepted: 20 SEP 2006
  4. Manuscript Received: 1 AUG 2006

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Keywords:

  • Cheminformatics;
  • Combinatorial chemistry;
  • Library design;
  • Virtual screening

Abstract

An updated version of the SMILIB software tool for rapid combinatorial library enumeration was developed. SmiLib v2.0 offers the possibility to construct very large combinatorial libraries using the flexible and portable SMILES format. Libraries were created at rates of approximately 8 700 000 molecules per minute. Combinatorial building blocks are attached to scaffolds by means of linkers rather than to concatenate them directly. This allows for creation of customized libraries using linkers of different sizes and chemical nature. New features are: platform independence, correct handling of stereo chemistry, flexible reaction schemes, improved usability, a unique identifier for each molecule, the option to create libraries in SD format, a conformity check for SmiLib v2.0 SMILES notation restrictions, and decreased library enumeration times. SmiLib v2.0 is available as interactive graphical user interface application and command line tool.

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