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.