Review

SMILIB: Rapid Assembly of Combinatorial Libraries in SMILES Notation

  1. Andreas Schüller,
  2. Gisbert Schneider,
  3. Evgeny Byvatov

Article first published online: 8 DEC 2003

DOI: 10.1002/qsar.200310008

Issue

QSAR & Combinatorial Science

QSAR & Combinatorial Science

Volume 22, Issue 7, pages 719–721, October 2003

Additional Information

How to Cite

Schüller, A., Schneider, G. and Byvatov, E. (2003), SMILIB: Rapid Assembly of Combinatorial Libraries in SMILES Notation. QSAR & Combinatorial Science, 22: 719–721. doi: 10.1002/qsar.200310008

Author Information

  1. Johann Wolfgang Goethe-Universität, Institut für Organische Chemie und Chemische Biologie, Marie-Curie-Strasse 11, D-60439 Frankfurt, Germany, phone +49(69)798—29821, fax +49(69)798—29826

Publication History

  1. Issue published online: 8 DEC 2003
  2. Article first published online: 8 DEC 2003
  3. Manuscript Accepted: 9 JUN 2003
  4. Manuscript Received: 12 MAY 2003

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Keywords:

  • combinatorial chemistry;
  • library design;
  • virtual screening

Abstract

A software tool was developed for fast combinatorial library enumeration (SMILIB). Its particular features are its simplicity to use, high flexibility in constructing combinatorial libraries and high speed of library construction. SMILIB offers the possibility to construct very large combinatorial libraries using the flexible and portable SMILES format. Libraries are generated at rates of approximately 30,000 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 easily customized libraries using linkers of different size and chemical nature. A web interface for a limited web-based version of the software is available at URL: www.modlab.de. An unlimited binary version of SMILIB for command line execution on Linux systems is available from this URL.

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